4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C34H41ClN6O4 — CID 59484739

IUPAC4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESCC(CCc1ccco1)NC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C34H41ClN6O4/c1-22(8-10-26-7-4-18-44-26)39-33(42)24-12-15-36-31-28(19-24)32(38-21-37-31)40-25-9-11-30(29(35)20-25)45-27-13-16-41(17-14-27)34(43)23-5-2-3-6-23/h4,7,9,11,18-23,27H,2-3,5-6,8,10,12-17H2,1H3,(H,39,42)(H2,36,37,38,40)
InChIKeyJHZQVHSBSOTYRL-UHFFFAOYSA-N
MW633.19 g/mol
LogP6.36
Rot. Bonds10

About 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484739) has the molecular formula C34H41ClN6O4 and a molecular weight of 633.19 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PubChem CID59484739
Molecular FormulaC34H41ClN6O4
Molecular Weight633.19 g/mol
Exact Mass632.29
IUPAC Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESCC(CCc1ccco1)NC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C34H41ClN6O4/c1-22(8-10-26-7-4-18-44-26)39-33(42)24-12-15-36-31-28(19-24)32(38-21-37-31)40-25-9-11-30(29(35)20-25)45-27-13-16-41(17-14-27)34(43)23-5-2-3-6-23/h4,7,9,11,18-23,27H,2-3,5-6,8,10,12-17H2,1H3,(H,39,42)(H2,36,37,38,40)
InChIKeyJHZQVHSBSOTYRL-UHFFFAOYSA-N
XLogP6.36
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484739) is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is CC(CCc1ccco1)NC(=O)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.
What is the InChIKey of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The InChIKey is JHZQVHSBSOTYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O4/c1-22(8-10-26-7-4-18-44-26)39-33(42)24-12-15-36-31-28(19-24)32(38-21-37-31)40-25-9-11-30(29(35)20-25)45-27-13-16-41(17-14-27)34(43)23-5-2-3-6-23/h4,7,9,11,18-23,27H,2-3,5-6,8,10,12-17H2,1H3,(H,39,42)(H2,36,37,38,40).
What are the key properties of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 633.19 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-[4-(furan-2-yl)butan-2-yl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).