7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine

C25H25ClN4 — CID 16718999

IUPAC7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
SMILESCc1c(CN2CCCC2)cc(-c2ccccc2)n1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H25ClN4/c1-18-20(17-29-13-5-6-14-29)15-25(19-7-3-2-4-8-19)30(18)28-23-11-12-27-24-16-21(26)9-10-22(23)24/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,27,28)
InChIKeyNYWXYVLJVPHUNS-UHFFFAOYSA-N
MW416.96 g/mol
LogP6.14
Rot. Bonds5

About 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine

7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine (PubChem CID 16718999) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
PubChem CID16718999
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
SMILESCc1c(CN2CCCC2)cc(-c2ccccc2)n1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H25ClN4/c1-18-20(17-29-13-5-6-14-29)15-25(19-7-3-2-4-8-19)30(18)28-23-11-12-27-24-16-21(26)9-10-22(23)24/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,27,28)
InChIKeyNYWXYVLJVPHUNS-UHFFFAOYSA-N
XLogP6.14
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine (CID 16718999) is 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine is Cc1c(CN2CCCC2)cc(-c2ccccc2)n1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The InChIKey is NYWXYVLJVPHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-18-20(17-29-13-5-6-14-29)15-25(19-7-3-2-4-8-19)30(18)28-23-11-12-27-24-16-21(26)9-10-22(23)24/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,27,28).
What are the key properties of 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine has a molecular weight of 416.96 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine is sourced from PubChem (CID 16718999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).