N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide

C27H32N4O5 — CID 73055435

IUPACN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C27H32N4O5/c1-3-19(32)10-5-4-6-12-22(30-25(34)18-14-24(33)28-15-18)27-29-16-23(36-27)20-13-17-9-7-8-11-21(17)31-26(20)35-2/h7-9,11,13,16,18,22H,3-6,10,12,14-15H2,1-2H3,(H,28,33)(H,30,34)/t18?,22-/m0/s1
InChIKeyOBXDPJWJEONRBU-YSYXNDDBSA-N
MW492.58 g/mol
LogP4.12
Rot. Bonds12

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 73055435) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID73055435
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C27H32N4O5/c1-3-19(32)10-5-4-6-12-22(30-25(34)18-14-24(33)28-15-18)27-29-16-23(36-27)20-13-17-9-7-8-11-21(17)31-26(20)35-2/h7-9,11,13,16,18,22H,3-6,10,12,14-15H2,1-2H3,(H,28,33)(H,30,34)/t18?,22-/m0/s1
InChIKeyOBXDPJWJEONRBU-YSYXNDDBSA-N
XLogP4.12
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide (CID 73055435) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(-c2cc3ccccc3nc2OC)o1.
What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OBXDPJWJEONRBU-YSYXNDDBSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-3-19(32)10-5-4-6-12-22(30-25(34)18-14-24(33)28-15-18)27-29-16-23(36-27)20-13-17-9-7-8-11-21(17)31-26(20)35-2/h7-9,11,13,16,18,22H,3-6,10,12,14-15H2,1-2H3,(H,28,33)(H,30,34)/t18?,22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide?
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 73055435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).