N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide

C29H31N3O2S — CID 172551118

IUPACN-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
SMILESCc1cc2cccnc2cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIInChI=1S/C29H31N3O2S/c1-18-13-21-7-4-12-30-27(21)16-26(18)29(34)32-19(2)20-5-3-6-22(14-20)28-11-10-25(35-28)17-31-23-8-9-24(33)15-23/h3-7,10-14,16,19,23-24,31,33H,8-9,15,17H2,1-2H3,(H,32,34)/t19-,23+,24-/m1/s1
InChIKeyPMVDSNYKOIWXIS-VEXUSMLFSA-N
MW485.65 g/mol
LogP5.77
Rot. Bonds7

About N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide

N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide (PubChem CID 172551118) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
PubChem CID172551118
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC NameN-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
SMILESCc1cc2cccnc2cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIInChI=1S/C29H31N3O2S/c1-18-13-21-7-4-12-30-27(21)16-26(18)29(34)32-19(2)20-5-3-6-22(14-20)28-11-10-25(35-28)17-31-23-8-9-24(33)15-23/h3-7,10-14,16,19,23-24,31,33H,8-9,15,17H2,1-2H3,(H,32,34)/t19-,23+,24-/m1/s1
InChIKeyPMVDSNYKOIWXIS-VEXUSMLFSA-N
XLogP5.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-[(1R)-1-[3-[5-[[[(3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171990653
5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 156907334
2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
CID 176600648
5-(azetidin-3-yloxy)-N-[1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174238270
5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237486
N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 167225949
2-[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl]oxyacetic acid
CID 164866278
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[[(3R)-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 174238100
[(1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentyl] (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 164866092
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 171503077
cis-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (1R,3S)-3-[[5-[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-methylbenzoyl]amino]ethyl]phenyl]thiophen-2-yl]methylamino]cyclopentane-1-carboxylate
CID 164866238
5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The IUPAC name of N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide (CID 172551118) is N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide is Cc1cc2cccnc2cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1.
What is the InChIKey of N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The InChIKey is PMVDSNYKOIWXIS-VEXUSMLFSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-18-13-21-7-4-12-30-27(21)16-26(18)29(34)32-19(2)20-5-3-6-22(14-20)28-11-10-25(35-28)17-31-23-8-9-24(33)15-23/h3-7,10-14,16,19,23-24,31,33H,8-9,15,17H2,1-2H3,(H,32,34)/t19-,23+,24-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide is sourced from PubChem (CID 172551118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).