ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate

C34H41ClN4O4 — CID 69040017

IUPACethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(c4cccc(Cl)c4)(C(N)C(=O)OC(C)(C)C)CC2)C3)c1
InChIInChI=1S/C34H41ClN4O4/c1-5-42-31(40)23-9-6-8-22(18-23)29-27-14-17-39(20-28(27)37-21-38-29)26-12-15-34(16-13-26,24-10-7-11-25(35)19-24)30(36)32(41)43-33(2,3)4/h6-11,18-19,21,26,30H,5,12-17,20,36H2,1-4H3
InChIKeyKHVFSSNDTSPLMQ-UHFFFAOYSA-N
MW605.18 g/mol
LogP5.88
Rot. Bonds7

About ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate

ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate (PubChem CID 69040017) has the molecular formula C34H41ClN4O4 and a molecular weight of 605.18 g/mol. Its IUPAC name is ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
PubChem CID69040017
Molecular FormulaC34H41ClN4O4
Molecular Weight605.18 g/mol
Exact Mass604.28
IUPAC Nameethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(c4cccc(Cl)c4)(C(N)C(=O)OC(C)(C)C)CC2)C3)c1
InChIInChI=1S/C34H41ClN4O4/c1-5-42-31(40)23-9-6-8-22(18-23)29-27-14-17-39(20-28(27)37-21-38-29)26-12-15-34(16-13-26,24-10-7-11-25(35)19-24)30(36)32(41)43-33(2,3)4/h6-11,18-19,21,26,30H,5,12-17,20,36H2,1-4H3
InChIKeyKHVFSSNDTSPLMQ-UHFFFAOYSA-N
XLogP5.88
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate (CID 69040017) is ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate is CCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(c4cccc(Cl)c4)(C(N)C(=O)OC(C)(C)C)CC2)C3)c1.
What is the InChIKey of ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The InChIKey is KHVFSSNDTSPLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O4/c1-5-42-31(40)23-9-6-8-22(18-23)29-27-14-17-39(20-28(27)37-21-38-29)26-12-15-34(16-13-26,24-10-7-11-25(35)19-24)30(36)32(41)43-33(2,3)4/h6-11,18-19,21,26,30H,5,12-17,20,36H2,1-4H3.
What are the key properties of ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate has a molecular weight of 605.18 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 69040017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).