(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide

C47H41ClN6O3 — CID 134170664

IUPAC(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1cccc(C(C)CC[C@H](NC(=O)/C(C#N)=C/c2ccc3cccc(O)c3n2)c2ccccc2)c1
InChIInChI=1S/C47H41ClN6O3/c1-3-10-41(53-46(56)36(28-49)26-38-22-20-32-13-8-17-40(48)44(32)51-38)35-16-7-15-34(25-35)30(2)19-24-42(31-11-5-4-6-12-31)54-47(57)37(29-50)27-39-23-21-33-14-9-18-43(55)45(33)52-39/h4-9,11-18,20-23,25-27,30,41-42,55H,3,10,19,24H2,1-2H3,(H,53,56)(H,54,57)/b36-26+,37-27+/t30?,41-,42-/m0/s1
InChIKeyKISOGCOQEUSSLB-JCFODLRNSA-N
MW773.34 g/mol
LogP10.05
Rot. Bonds14

About (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide

(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide (PubChem CID 134170664) has the molecular formula C47H41ClN6O3 and a molecular weight of 773.34 g/mol. Its IUPAC name is (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide
PubChem CID134170664
Molecular FormulaC47H41ClN6O3
Molecular Weight773.34 g/mol
Exact Mass772.29
IUPAC Name(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1cccc(C(C)CC[C@H](NC(=O)/C(C#N)=C/c2ccc3cccc(O)c3n2)c2ccccc2)c1
InChIInChI=1S/C47H41ClN6O3/c1-3-10-41(53-46(56)36(28-49)26-38-22-20-32-13-8-17-40(48)44(32)51-38)35-16-7-15-34(25-35)30(2)19-24-42(31-11-5-4-6-12-31)54-47(57)37(29-50)27-39-23-21-33-14-9-18-43(55)45(33)52-39/h4-9,11-18,20-23,25-27,30,41-42,55H,3,10,19,24H2,1-2H3,(H,53,56)(H,54,57)/b36-26+,37-27+/t30?,41-,42-/m0/s1
InChIKeyKISOGCOQEUSSLB-JCFODLRNSA-N
XLogP10.05
TPSA151.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.34
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide (CID 134170664) is (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1cccc(C(C)CC[C@H](NC(=O)/C(C#N)=C/c2ccc3cccc(O)c3n2)c2ccccc2)c1.
What is the InChIKey of (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide?
The InChIKey is KISOGCOQEUSSLB-JCFODLRNSA-N. The full InChI is InChI=1S/C47H41ClN6O3/c1-3-10-41(53-46(56)36(28-49)26-38-22-20-32-13-8-17-40(48)44(32)51-38)35-16-7-15-34(25-35)30(2)19-24-42(31-11-5-4-6-12-31)54-47(57)37(29-50)27-39-23-21-33-14-9-18-43(55)45(33)52-39/h4-9,11-18,20-23,25-27,30,41-42,55H,3,10,19,24H2,1-2H3,(H,53,56)(H,54,57)/b36-26+,37-27+/t30?,41-,42-/m0/s1.
What are the key properties of (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide?
(E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide has a molecular weight of 773.34 g/mol, XLogP of 10.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-4-[3-[(1S)-1-[[(E)-3-(8-chloroquinolin-2-yl)-2-cyanoprop-2-enoyl]amino]butyl]phenyl]-1-phenylpentyl]-2-cyano-3-(8-hydroxyquinolin-2-yl)prop-2-enamide is sourced from PubChem (CID 134170664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).