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

C26H27ClN4 — CID 46937458

IUPAC7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
SMILESCc1ccc(-c2cc(CN3CCCC3)c(C)n2Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27ClN4/c1-18-5-7-20(8-6-18)26-15-21(17-30-13-3-4-14-30)19(2)31(26)29-24-11-12-28-25-16-22(27)9-10-23(24)25/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,29)
InChIKeyGXGMHNVEWJKKAT-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.44
Rot. Bonds5

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

7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine (PubChem CID 46937458) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
PubChem CID46937458
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC Name7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine
SMILESCc1ccc(-c2cc(CN3CCCC3)c(C)n2Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27ClN4/c1-18-5-7-20(8-6-18)26-15-21(17-30-13-3-4-14-30)19(2)31(26)29-24-11-12-28-25-16-22(27)9-10-23(24)25/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,29)
InChIKeyGXGMHNVEWJKKAT-UHFFFAOYSA-N
XLogP6.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.44
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-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine (CID 46937458) is 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine is Cc1ccc(-c2cc(CN3CCCC3)c(C)n2Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
The InChIKey is GXGMHNVEWJKKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4/c1-18-5-7-20(8-6-18)26-15-21(17-30-13-3-4-14-30)19(2)31(26)29-24-11-12-28-25-16-22(27)9-10-23(24)25/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,29).
What are the key properties of 7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine?
7-chloro-N-[2-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine has a molecular weight of 430.98 g/mol, XLogP of 6.44, 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-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]quinolin-4-amine is sourced from PubChem (CID 46937458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).