N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide

C29H34ClN5O4 — CID 90413203

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C1CCCC(C(=O)N2CC(O)C2)C1
InChIInChI=1S/C29H34ClN5O4/c30-24-13-31-27(33-28(37)20-2-1-3-21(10-20)29(38)34-15-22(36)16-34)12-23(24)19-4-5-25-26(11-19)35(17-32-25)14-18-6-8-39-9-7-18/h4-5,11-13,17-18,20-22,36H,1-3,6-10,14-16H2,(H,31,33,37)
InChIKeyKCWKMSQFRJBOLP-UHFFFAOYSA-N
MW552.08 g/mol
LogP4.13
Rot. Bonds6

About N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide

N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 90413203) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID90413203
Molecular FormulaC29H34ClN5O4
Molecular Weight552.08 g/mol
Exact Mass551.23
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C1CCCC(C(=O)N2CC(O)C2)C1
InChIInChI=1S/C29H34ClN5O4/c30-24-13-31-27(33-28(37)20-2-1-3-21(10-20)29(38)34-15-22(36)16-34)12-23(24)19-4-5-25-26(11-19)35(17-32-25)14-18-6-8-39-9-7-18/h4-5,11-13,17-18,20-22,36H,1-3,6-10,14-16H2,(H,31,33,37)
InChIKeyKCWKMSQFRJBOLP-UHFFFAOYSA-N
XLogP4.13
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide (CID 90413203) is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C1CCCC(C(=O)N2CC(O)C2)C1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is KCWKMSQFRJBOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c30-24-13-31-27(33-28(37)20-2-1-3-21(10-20)29(38)34-15-22(36)16-34)12-23(24)19-4-5-25-26(11-19)35(17-32-25)14-18-6-8-39-9-7-18/h4-5,11-13,17-18,20-22,36H,1-3,6-10,14-16H2,(H,31,33,37).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide?
N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 90413203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).