(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C33H41FN4O3 — CID 162506864

IUPAC(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIInChI=1S/C33H41FN4O3/c1-3-23(39)7-5-4-6-8-28(37-31(40)25-19-33(25)13-15-38(2)16-14-33)32-35-20-30(41-32)24-17-22-11-12-27(21-9-10-21)36-29(22)18-26(24)34/h11-12,17-18,20-21,25,28H,3-10,13-16,19H2,1-2H3,(H,37,40)/t25-,28+/m1/s1
InChIKeyFYEBEZDMANQCNO-NAKRPHOHSA-N
MW560.71 g/mol
LogP6.73
Rot. Bonds12

About (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506864) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506864
Molecular FormulaC33H41FN4O3
Molecular Weight560.71 g/mol
Exact Mass560.32
IUPAC Name(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
InChIInChI=1S/C33H41FN4O3/c1-3-23(39)7-5-4-6-8-28(37-31(40)25-19-33(25)13-15-38(2)16-14-33)32-35-20-30(41-32)24-17-22-11-12-27(21-9-10-21)36-29(22)18-26(24)34/h11-12,17-18,20-21,25,28H,3-10,13-16,19H2,1-2H3,(H,37,40)/t25-,28+/m1/s1
InChIKeyFYEBEZDMANQCNO-NAKRPHOHSA-N
XLogP6.73
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506864) is (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is FYEBEZDMANQCNO-NAKRPHOHSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-3-23(39)7-5-4-6-8-28(37-31(40)25-19-33(25)13-15-38(2)16-14-33)32-35-20-30(41-32)24-17-22-11-12-27(21-9-10-21)36-29(22)18-26(24)34/h11-12,17-18,20-21,25,28H,3-10,13-16,19H2,1-2H3,(H,37,40)/t25-,28+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).