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

C29H31N3O2S — CID 176600648

IUPAC2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
SMILESCc1cc2ccc([C@H](C)c3cccc(-c4ccc(CN[C@H]5CC[C@@H](O)C5)s4)c3)nc2cc1C(N)=O
InChIInChI=1S/C29H31N3O2S/c1-17-12-20-6-10-26(32-27(20)15-25(17)29(30)34)18(2)19-4-3-5-21(13-19)28-11-9-24(35-28)16-31-22-7-8-23(33)14-22/h3-6,9-13,15,18,22-23,31,33H,7-8,14,16H2,1-2H3,(H2,30,34)/t18-,22+,23-/m1/s1
InChIKeyKKWPMFKDSPJLIV-YFXJRYMSSA-N
MW485.65 g/mol
LogP5.53
Rot. Bonds7

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

2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide (PubChem CID 176600648) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
PubChem CID176600648
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
SMILESCc1cc2ccc([C@H](C)c3cccc(-c4ccc(CN[C@H]5CC[C@@H](O)C5)s4)c3)nc2cc1C(N)=O
InChIInChI=1S/C29H31N3O2S/c1-17-12-20-6-10-26(32-27(20)15-25(17)29(30)34)18(2)19-4-3-5-21(13-19)28-11-9-24(35-28)16-31-22-7-8-23(33)14-22/h3-6,9-13,15,18,22-23,31,33H,7-8,14,16H2,1-2H3,(H2,30,34)/t18-,22+,23-/m1/s1
InChIKeyKKWPMFKDSPJLIV-YFXJRYMSSA-N
XLogP5.53
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The IUPAC name of 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide (CID 176600648) is 2-[(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 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The canonical SMILES for 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide is Cc1cc2ccc([C@H](C)c3cccc(-c4ccc(CN[C@H]5CC[C@@H](O)C5)s4)c3)nc2cc1C(N)=O.
What is the InChIKey of 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
The InChIKey is KKWPMFKDSPJLIV-YFXJRYMSSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-17-12-20-6-10-26(32-27(20)15-25(17)29(30)34)18(2)19-4-3-5-21(13-19)28-11-9-24(35-28)16-31-22-7-8-23(33)14-22/h3-6,9-13,15,18,22-23,31,33H,7-8,14,16H2,1-2H3,(H2,30,34)/t18-,22+,23-/m1/s1.
What are the key properties of 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide?
2-[(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 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide is sourced from PubChem (CID 176600648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).