1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide

C27H27N5O2 — CID 129460009

IUPAC1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)n1
InChIInChI=1S/C27H27N5O2/c1-31-16-13-24(30-31)26(33)29-23-12-3-2-11-22(23)27(34)32-15-6-7-19(18-32)17-21-9-4-8-20-10-5-14-28-25(20)21/h2-5,8-14,16,19H,6-7,15,17-18H2,1H3,(H,29,33)/t19-/m0/s1
InChIKeyZLIOOUNMHRHTEM-IBGZPJMESA-N
MW453.55 g/mol
LogP4.32
Rot. Bonds5

About 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide

1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 129460009) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID129460009
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)n1
InChIInChI=1S/C27H27N5O2/c1-31-16-13-24(30-31)26(33)29-23-12-3-2-11-22(23)27(34)32-15-6-7-19(18-32)17-21-9-4-8-20-10-5-14-28-25(20)21/h2-5,8-14,16,19H,6-7,15,17-18H2,1H3,(H,29,33)/t19-/m0/s1
InChIKeyZLIOOUNMHRHTEM-IBGZPJMESA-N
XLogP4.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpyrazol-3-yl)-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124972215
1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 110150496
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129455613
pyridazin-4-yl-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124963944
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404
[3-(chloromethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122381
N-[2-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 110244989
(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide (CID 129460009) is 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)n1.
What is the InChIKey of 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is ZLIOOUNMHRHTEM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27N5O2/c1-31-16-13-24(30-31)26(33)29-23-12-3-2-11-22(23)27(34)32-15-6-7-19(18-32)17-21-9-4-8-20-10-5-14-28-25(20)21/h2-5,8-14,16,19H,6-7,15,17-18H2,1H3,(H,29,33)/t19-/m0/s1.
What are the key properties of 1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide?
1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.32, 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-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129460009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).