1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate

C27H31ClN4O3 — CID 89018054

IUPAC1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate
SMILESC=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3C(CC)OC(=O)N(C)C)cccc12
InChIInChI=1S/C27H31ClN4O3/c1-7-13-32(9-3)23-14-18(4)30-26-19(23)11-10-12-25(26)34-17-21-20(15-29-16-22(21)28)24(8-2)35-27(33)31(5)6/h7,9-16,24H,3,8,17H2,1-2,4-6H3/b13-7-
InChIKeyJCDVSMHSPWZYQH-QPEQYQDCSA-N
MW495.02 g/mol
LogP6.80
Rot. Bonds9

About 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate

1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate (PubChem CID 89018054) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate
PubChem CID89018054
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate
SMILESC=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3C(CC)OC(=O)N(C)C)cccc12
InChIInChI=1S/C27H31ClN4O3/c1-7-13-32(9-3)23-14-18(4)30-26-19(23)11-10-12-25(26)34-17-21-20(15-29-16-22(21)28)24(8-2)35-27(33)31(5)6/h7,9-16,24H,3,8,17H2,1-2,4-6H3/b13-7-
InChIKeyJCDVSMHSPWZYQH-QPEQYQDCSA-N
XLogP6.80
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate?
The IUPAC name of 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate (CID 89018054) is 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate.
What is the SMILES notation for 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate?
The canonical SMILES for 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate is C=CN(/C=C\C)c1cc(C)nc2c(OCc3c(Cl)cncc3C(CC)OC(=O)N(C)C)cccc12.
What is the InChIKey of 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate?
The InChIKey is JCDVSMHSPWZYQH-QPEQYQDCSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-7-13-32(9-3)23-14-18(4)30-26-19(23)11-10-12-25(26)34-17-21-20(15-29-16-22(21)28)24(8-2)35-27(33)31(5)6/h7,9-16,24H,3,8,17H2,1-2,4-6H3/b13-7-.
What are the key properties of 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate?
1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate has a molecular weight of 495.02 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate is sourced from PubChem (CID 89018054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).