3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide

C30H31ClN6O2 — CID 11956728

IUPAC3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N1CCN(Cc3ccc4ccccc4n3)CC1)CCCC2
InChIInChI=1S/C30H31ClN6O2/c1-34(29(38)22-8-6-9-23(31)19-22)28-27(37-14-5-4-11-26(37)33-28)30(39)36-17-15-35(16-18-36)20-24-13-12-21-7-2-3-10-25(21)32-24/h2-3,6-10,12-13,19H,4-5,11,14-18,20H2,1H3
InChIKeyXUMNEGJTDDJNTD-UHFFFAOYSA-N
MW543.07 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide

3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 11956728) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID11956728
Molecular FormulaC30H31ClN6O2
Molecular Weight543.07 g/mol
Exact Mass542.22
IUPAC Name3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N1CCN(Cc3ccc4ccccc4n3)CC1)CCCC2
InChIInChI=1S/C30H31ClN6O2/c1-34(29(38)22-8-6-9-23(31)19-22)28-27(37-14-5-4-11-26(37)33-28)30(39)36-17-15-35(16-18-36)20-24-13-12-21-7-2-3-10-25(21)32-24/h2-3,6-10,12-13,19H,4-5,11,14-18,20H2,1H3
InChIKeyXUMNEGJTDDJNTD-UHFFFAOYSA-N
XLogP4.66
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide (CID 11956728) is 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide is CN(C(=O)c1cccc(Cl)c1)c1nc2n(c1C(=O)N1CCN(Cc3ccc4ccccc4n3)CC1)CCCC2.
What is the InChIKey of 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is XUMNEGJTDDJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-34(29(38)22-8-6-9-23(31)19-22)28-27(37-14-5-4-11-26(37)33-28)30(39)36-17-15-35(16-18-36)20-24-13-12-21-7-2-3-10-25(21)32-24/h2-3,6-10,12-13,19H,4-5,11,14-18,20H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide?
3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 543.07 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 11956728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).