(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate

C28H31ClN5O4- — CID 144927442

IUPAC(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
SMILESC=CC(=O)N1CCCC[C@@H](n2c(/N=C(\[O-])c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/p-1/t20-/m1/s1
InChIKeyRCSHISLZAHPAOI-HXUWFJFHSA-M
MW537.04 g/mol
LogP4.13
Rot. Bonds6

About (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate

(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate (PubChem CID 144927442) has the molecular formula C28H31ClN5O4- and a molecular weight of 537.04 g/mol. Its IUPAC name is (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate.

Molecular Properties

Compound Name(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
PubChem CID144927442
Molecular FormulaC28H31ClN5O4-
Molecular Weight537.04 g/mol
Exact Mass536.21
IUPAC Name(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
SMILESC=CC(=O)N1CCCC[C@@H](n2c(/N=C(\[O-])c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/p-1/t20-/m1/s1
InChIKeyRCSHISLZAHPAOI-HXUWFJFHSA-M
XLogP4.13
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?
The IUPAC name of (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate (CID 144927442) is (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate.
What is the SMILES notation for (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?
The canonical SMILES for (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate is C=CC(=O)N1CCCC[C@@H](n2c(/N=C(\[O-])c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1.
What is the InChIKey of (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?
The InChIKey is RCSHISLZAHPAOI-HXUWFJFHSA-M. The full InChI is InChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/p-1/t20-/m1/s1.
What are the key properties of (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?
(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate has a molecular weight of 537.04 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate is sourced from PubChem (CID 144927442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).