4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C65H78ClN7O6 — CID 167695107

IUPAC4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCCCC5)c4CO3)c12
InChIInChI=1S/C32H38N4O3.C30H37N3O2.C3H3ClO/c1-4-29(37)36-16-13-23(14-17-36)31-26-20-38-28(25-12-6-10-22-9-5-8-21(2)30(22)25)18-27(26)33-32(34-31)39-19-24-11-7-15-35(24)3;1-20-9-6-12-21-13-7-15-24(28(20)21)27-17-26-25(19-34-27)29(22-10-4-3-5-11-22)32-30(31-26)35-18-23-14-8-16-33(23)2;1-2-3(4)5/h4-6,8-10,12,23-24,28H,1,7,11,13-20H2,2-3H3;6-7,9,12-13,15,22-23,27H,3-5,8,10-11,14,16-19H2,1-2H3;2H,1H2/t24-,28?;23-,27?;/m00./s1
InChIKeyXNNHAXKKHNIRGH-UIARPBROSA-N
MW1088.83 g/mol
LogP12.33
Rot. Bonds12

About 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 167695107) has the molecular formula C65H78ClN7O6 and a molecular weight of 1088.83 g/mol. Its IUPAC name is 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Name4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID167695107
Molecular FormulaC65H78ClN7O6
Molecular Weight1088.83 g/mol
Exact Mass1087.57
IUPAC Name4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCCCC5)c4CO3)c12
InChIInChI=1S/C32H38N4O3.C30H37N3O2.C3H3ClO/c1-4-29(37)36-16-13-23(14-17-36)31-26-20-38-28(25-12-6-10-22-9-5-8-21(2)30(22)25)18-27(26)33-32(34-31)39-19-24-11-7-15-35(24)3;1-20-9-6-12-21-13-7-15-24(28(20)21)27-17-26-25(19-34-27)29(22-10-4-3-5-11-22)32-30(31-26)35-18-23-14-8-16-33(23)2;1-2-3(4)5/h4-6,8-10,12,23-24,28H,1,7,11,13-20H2,2-3H3;6-7,9,12-13,15,22-23,27H,3-5,8,10-11,14,16-19H2,1-2H3;2H,1H2/t24-,28?;23-,27?;/m00./s1
InChIKeyXNNHAXKKHNIRGH-UIARPBROSA-N
XLogP12.33
TPSA132.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.83
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride with MolForge

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Related Compounds

1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 167112970
1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164735387
4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 167555419
1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 167317742
1-[(2S)-2-(aminomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 167317902
4-(cyclohexen-1-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 167561143
7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 167646254
2-chloro-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 167317864
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 175291172
butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
CID 164925282
1-[(2R)-2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164735342
2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoro-2-methylpropanoyl)piperazin-2-yl]acetonitrile
CID 167112982

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 167695107) is 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCCCC5)c4CO3)c12.
What is the InChIKey of 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is XNNHAXKKHNIRGH-UIARPBROSA-N. The full InChI is InChI=1S/C32H38N4O3.C30H37N3O2.C3H3ClO/c1-4-29(37)36-16-13-23(14-17-36)31-26-20-38-28(25-12-6-10-22-9-5-8-21(2)30(22)25)18-27(26)33-32(34-31)39-19-24-11-7-15-35(24)3;1-20-9-6-12-21-13-7-15-24(28(20)21)27-17-26-25(19-34-27)29(22-10-4-3-5-11-22)32-30(31-26)35-18-23-14-8-16-33(23)2;1-2-3(4)5/h4-6,8-10,12,23-24,28H,1,7,11,13-20H2,2-3H3;6-7,9,12-13,15,22-23,27H,3-5,8,10-11,14,16-19H2,1-2H3;2H,1H2/t24-,28?;23-,27?;/m00./s1.
What are the key properties of 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1088.83 g/mol, XLogP of 12.33, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 167695107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).