N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide

C29H28N4O2S — CID 2221057

IUPACN-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NC1CC1)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCCCC2
InChIInChI=1S/C29H28N4O2S/c34-27(22-17-24(18-13-15-30-16-14-18)32-23-9-6-5-7-20(22)23)33-29-26(28(35)31-19-11-12-19)21-8-3-1-2-4-10-25(21)36-29/h5-7,9,13-17,19H,1-4,8,10-12H2,(H,31,35)(H,33,34)
InChIKeyDVHIUFFSZVHMAU-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.16
Rot. Bonds5

About N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide

N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 2221057) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID2221057
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC NameN-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NC1CC1)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCCCC2
InChIInChI=1S/C29H28N4O2S/c34-27(22-17-24(18-13-15-30-16-14-18)32-23-9-6-5-7-20(22)23)33-29-26(28(35)31-19-11-12-19)21-8-3-1-2-4-10-25(21)36-29/h5-7,9,13-17,19H,1-4,8,10-12H2,(H,31,35)(H,33,34)
InChIKeyDVHIUFFSZVHMAU-UHFFFAOYSA-N
XLogP6.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
2-[(2-phenylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2380625
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 4302937
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
methyl 2-[[2-(3-ethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4249670
N-piperidin-4-yl-2-pyridin-4-ylquinoline-4-carboxamide
CID 119388190
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
ethyl 2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 5158728

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 2221057) is N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide is O=C(NC1CC1)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCCCC2.
What is the InChIKey of N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is DVHIUFFSZVHMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c34-27(22-17-24(18-13-15-30-16-14-18)32-23-9-6-5-7-20(22)23)33-29-26(28(35)31-19-11-12-19)21-8-3-1-2-4-10-25(21)36-29/h5-7,9,13-17,19H,1-4,8,10-12H2,(H,31,35)(H,33,34).
What are the key properties of N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?
N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 2221057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).