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

C28H29N5O2 — CID 132779869

IUPAC1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(=O)N3CCCC(Cc4ccnc5ccccc45)CC3)c2)cn1
InChIInChI=1S/C28H29N5O2/c1-32-19-23(18-30-32)27(34)31-24-8-4-7-22(17-24)28(35)33-14-5-6-20(12-15-33)16-21-11-13-29-26-10-3-2-9-25(21)26/h2-4,7-11,13,17-20H,5-6,12,14-16H2,1H3,(H,31,34)
InChIKeyPKSCFOUNZIBMJV-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.71
Rot. Bonds5

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

1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide (PubChem CID 132779869) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide
PubChem CID132779869
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(=O)N3CCCC(Cc4ccnc5ccccc45)CC3)c2)cn1
InChIInChI=1S/C28H29N5O2/c1-32-19-23(18-30-32)27(34)31-24-8-4-7-22(17-24)28(35)33-14-5-6-20(12-15-33)16-21-11-13-29-26-10-3-2-9-25(21)26/h2-4,7-11,13,17-20H,5-6,12,14-16H2,1H3,(H,31,34)
InChIKeyPKSCFOUNZIBMJV-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

Analyze 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

(2-morpholin-4-yl-4-pyridinyl)-[(4R)-4-(quinolin-4-ylmethyl)azepan-1-yl]methanone
CID 125009206
1-[2-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110150268
1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide
CID 124941107
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 125000665
pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
(2-methylpyrimidin-5-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124966364
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 169417027
pyrimidin-5-yl-[(3S)-3-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124950383
(3-pyrimidin-2-yloxyphenyl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110149381
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 55633554
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide (CID 132779869) is 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(C(=O)N3CCCC(Cc4ccnc5ccccc45)CC3)c2)cn1.
What is the InChIKey of 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is PKSCFOUNZIBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-32-19-23(18-30-32)27(34)31-24-8-4-7-22(17-24)28(35)33-14-5-6-20(12-15-33)16-21-11-13-29-26-10-3-2-9-25(21)26/h2-4,7-11,13,17-20H,5-6,12,14-16H2,1H3,(H,31,34).
What are the key properties of 1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide?
1-methyl-N-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-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-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 132779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).