1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H30N6O — CID 161460746

IUPAC1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2ncnc3c2CCCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H30N6O/c1-4-26(35)34-15-14-33(17-22(34)16-29-3)28-23-11-7-13-32(18-24(23)30-19-31-28)25-12-6-10-21-9-5-8-20(2)27(21)25/h4-6,8-10,12,19,22H,1,7,11,13-18H2,2H3/t22-/m0/s1
InChIKeyGKNUMPKANDMUSM-QFIPXVFZSA-N
MW466.59 g/mol
LogP4.01
Rot. Bonds4

About 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161460746) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID161460746
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2ncnc3c2CCCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H30N6O/c1-4-26(35)34-15-14-33(17-22(34)16-29-3)28-23-11-7-13-32(18-24(23)30-19-31-28)25-12-6-10-21-9-5-8-20(2)27(21)25/h4-6,8-10,12,19,22H,1,7,11,13-18H2,2H3/t22-/m0/s1
InChIKeyGKNUMPKANDMUSM-QFIPXVFZSA-N
XLogP4.01
TPSA56.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 140851670
1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 158477883
1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-(2-spiro[3.3]heptan-2-yloxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165174228
1-[4-[2-[2-[cyclohexyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173292
1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155794204
1-[(2R)-4-[2-[(2S)-2-cyclohexyloxypropoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173702
1-[(2R)-4-[2-[(2S)-2-[cyclopentyl(methyl)amino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173694
1-[4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173895
1-[(2R)-4-[2-[2-[cyclobutylmethyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173628
1-[2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[2-[methyl(oxetan-3-yl)amino]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165174253
1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165174155
1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 165173492

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 161460746) is 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2ncnc3c2CCCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GKNUMPKANDMUSM-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N6O/c1-4-26(35)34-15-14-33(17-22(34)16-29-3)28-23-11-7-13-32(18-24(23)30-19-31-28)25-12-6-10-21-9-5-8-20(2)27(21)25/h4-6,8-10,12,19,22H,1,7,11,13-18H2,2H3/t22-/m0/s1.
What are the key properties of 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(isocyanomethyl)-4-[8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).