(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide

C38H49N5O3 — CID 164934964

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
SMILESCOCCN1CCN(CC[C@@H](NC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1
InChIInChI=1S/C38H49N5O3/c1-38(2,3)32-10-11-33-30(23-32)21-29-22-31(24-35(29)40-33)37(45)41-34(13-14-42-15-17-43(18-16-42)19-20-46-4)27-7-5-26(6-8-27)28-9-12-36(44)39-25-28/h5-9,12,21-22,25,32,34H,10-11,13-20,23-24H2,1-4H3,(H,39,44)(H,41,45)/t32-,34+/m0/s1
InChIKeyBPNVKWHZDWBNKJ-UZNNEEJFSA-N
MW623.84 g/mol
LogP5.04
Rot. Bonds10

About (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide (PubChem CID 164934964) has the molecular formula C38H49N5O3 and a molecular weight of 623.84 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
PubChem CID164934964
Molecular FormulaC38H49N5O3
Molecular Weight623.84 g/mol
Exact Mass623.38
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
SMILESCOCCN1CCN(CC[C@@H](NC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1
InChIInChI=1S/C38H49N5O3/c1-38(2,3)32-10-11-33-30(23-32)21-29-22-31(24-35(29)40-33)37(45)41-34(13-14-42-15-17-43(18-16-42)19-20-46-4)27-7-5-26(6-8-27)28-9-12-36(44)39-25-28/h5-9,12,21-22,25,32,34H,10-11,13-20,23-24H2,1-4H3,(H,39,44)(H,41,45)/t32-,34+/m0/s1
InChIKeyBPNVKWHZDWBNKJ-UZNNEEJFSA-N
XLogP5.04
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide (CID 164934964) is (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide is COCCN1CCN(CC[C@@H](NC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The InChIKey is BPNVKWHZDWBNKJ-UZNNEEJFSA-N. The full InChI is InChI=1S/C38H49N5O3/c1-38(2,3)32-10-11-33-30(23-32)21-29-22-31(24-35(29)40-33)37(45)41-34(13-14-42-15-17-43(18-16-42)19-20-46-4)27-7-5-26(6-8-27)28-9-12-36(44)39-25-28/h5-9,12,21-22,25,32,34H,10-11,13-20,23-24H2,1-4H3,(H,39,44)(H,41,45)/t32-,34+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide has a molecular weight of 623.84 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide is sourced from PubChem (CID 164934964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).