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

C28H29N5O2 — CID 129455613

IUPAC1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cnc4ccccc4c3)CC2)n1
InChIInChI=1S/C28H29N5O2/c1-32-15-13-26(31-32)27(34)30-25-11-5-3-9-23(25)28(35)33-14-6-7-20(12-16-33)17-21-18-22-8-2-4-10-24(22)29-19-21/h2-5,8-11,13,15,18-20H,6-7,12,14,16-17H2,1H3,(H,30,34)/t20-/m1/s1
InChIKeyIXDPOTGKNDKYCJ-HXUWFJFHSA-N
MW467.57 g/mol
LogP4.71
Rot. Bonds5

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

1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 129455613) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID129455613
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cnc4ccccc4c3)CC2)n1
InChIInChI=1S/C28H29N5O2/c1-32-15-13-26(31-32)27(34)30-25-11-5-3-9-23(25)28(35)33-14-6-7-20(12-16-33)17-21-18-22-8-2-4-10-24(22)29-19-21/h2-5,8-11,13,15,18-20H,6-7,12,14,16-17H2,1H3,(H,30,34)/t20-/m1/s1
InChIKeyIXDPOTGKNDKYCJ-HXUWFJFHSA-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-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 110150496
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 110098870
1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129460009
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
CID 24892821
(5-methyl-1,2-oxazol-3-yl)-[4-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 110090567
pyrimidin-2-yl-[3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 110111665
(4-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124970815
N-(4-methylphenyl)-4-(quinolin-3-ylmethyl)piperidine-1-carboxamide
CID 158349781
N-[2-(piperidine-1-carbonyl)phenyl]quinoxaline-2-carboxamide
CID 17420584
1,3-oxazol-5-yl-[4-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 118739871
(2-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124961648
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide (CID 129455613) is 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cnc4ccccc4c3)CC2)n1.
What is the InChIKey of 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is IXDPOTGKNDKYCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-32-15-13-26(31-32)27(34)30-25-11-5-3-9-23(25)28(35)33-14-6-7-20(12-16-33)17-21-18-22-8-2-4-10-24(22)29-19-21/h2-5,8-11,13,15,18-20H,6-7,12,14,16-17H2,1H3,(H,30,34)/t20-/m1/s1.
What are the key properties of 1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide?
1-methyl-N-[2-[(4S)-4-(quinolin-3-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-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129455613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).