1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide

C28H29N5O2 — CID 110150496

IUPAC1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC(Cc3ccc4ncccc4c3)CC2)n1
InChIInChI=1S/C28H29N5O2/c1-32-16-13-26(31-32)27(34)30-25-9-3-2-8-23(25)28(35)33-15-5-6-20(12-17-33)18-21-10-11-24-22(19-21)7-4-14-29-24/h2-4,7-11,13-14,16,19-20H,5-6,12,15,17-18H2,1H3,(H,30,34)
InChIKeyBSVONHXCHGSIKY-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.71
Rot. Bonds5

About 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide

1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 110150496) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID110150496
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC(Cc3ccc4ncccc4c3)CC2)n1
InChIInChI=1S/C28H29N5O2/c1-32-16-13-26(31-32)27(34)30-25-9-3-2-8-23(25)28(35)33-15-5-6-20(12-17-33)18-21-10-11-24-22(19-21)7-4-14-29-24/h2-4,7-11,13-14,16,19-20H,5-6,12,15,17-18H2,1H3,(H,30,34)
InChIKeyBSVONHXCHGSIKY-UHFFFAOYSA-N
XLogP4.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129455613
1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129460009
pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124975155
(1-methylimidazol-4-yl)-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110090455
(4-methyl-1,3-oxazol-5-yl)-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124963940
(4-methyl-1,3-oxazol-5-yl)-[4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 110098792
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 110098870
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(1-methylpyrazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828739
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
N-[2-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 110244989
pyrimidin-5-yl-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 125015441

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide (CID 110150496) is 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC(Cc3ccc4ncccc4c3)CC2)n1.
What is the InChIKey of 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is BSVONHXCHGSIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-32-16-13-26(31-32)27(34)30-25-9-3-2-8-23(25)28(35)33-15-5-6-20(12-17-33)18-21-10-11-24-22(19-21)7-4-14-29-24/h2-4,7-11,13-14,16,19-20H,5-6,12,15,17-18H2,1H3,(H,30,34).
What are the key properties of 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 110150496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).