(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid

C27H24ClN3O3 — CID 143337392

IUPAC(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(=C/C1=CC=C2C(C=C1)CCCN2c1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H24ClN3O3/c28-20-11-13-22(14-12-20)31-16-4-5-19-10-8-18(9-15-24(19)31)17-23(25(29)27(33)34)26(32)30-21-6-2-1-3-7-21/h1-3,6-15,17,19,29H,4-5,16H2,(H,30,32)(H,33,34)/b23-17-,29-25-
InChIKeyLIEHXBMKYGCUHX-CABYLECTSA-N
MW473.96 g/mol
LogP5.61
Rot. Bonds6

About (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid

(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid (PubChem CID 143337392) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid
PubChem CID143337392
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(=C/C1=CC=C2C(C=C1)CCCN2c1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H24ClN3O3/c28-20-11-13-22(14-12-20)31-16-4-5-19-10-8-18(9-15-24(19)31)17-23(25(29)27(33)34)26(32)30-21-6-2-1-3-7-21/h1-3,6-15,17,19,29H,4-5,16H2,(H,30,32)(H,33,34)/b23-17-,29-25-
InChIKeyLIEHXBMKYGCUHX-CABYLECTSA-N
XLogP5.61
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid?
The IUPAC name of (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid (CID 143337392) is (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid?
The canonical SMILES for (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid is [H]/N=C(C(=O)O)/C(=C/C1=CC=C2C(C=C1)CCCN2c1ccc(Cl)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid?
The InChIKey is LIEHXBMKYGCUHX-CABYLECTSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-20-11-13-22(14-12-20)31-16-4-5-19-10-8-18(9-15-24(19)31)17-23(25(29)27(33)34)26(32)30-21-6-2-1-3-7-21/h1-3,6-15,17,19,29H,4-5,16H2,(H,30,32)(H,33,34)/b23-17-,29-25-.
What are the key properties of (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid?
(Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid has a molecular weight of 473.96 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-(4-chlorophenyl)-2,3,4,4a-tetrahydrocyclohepta[b]pyridin-7-yl]-2-imino-3-(phenylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 143337392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).