(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C31H41N5O4 — CID 162506582

IUPAC(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1
InChIInChI=1S/C31H41N5O4/c1-4-22(37)9-7-6-8-10-25(34-28(38)24-18-31(24)12-15-36(5-2)16-13-31)30-33-20-27(40-30)23-17-21-11-14-32-19-26(21)35-29(23)39-3/h11,14,17,19-20,24-25H,4-10,12-13,15-16,18H2,1-3H3,(H,34,38)/t24-,25+/m1/s1
InChIKeyZRFLMIZPTHEEJS-RPBOFIJWSA-N
MW547.70 g/mol
LogP5.50
Rot. Bonds13

About (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506582) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506582
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1
InChIInChI=1S/C31H41N5O4/c1-4-22(37)9-7-6-8-10-25(34-28(38)24-18-31(24)12-15-36(5-2)16-13-31)30-33-20-27(40-30)23-17-21-11-14-32-19-26(21)35-29(23)39-3/h11,14,17,19-20,24-25H,4-10,12-13,15-16,18H2,1-3H3,(H,34,38)/t24-,25+/m1/s1
InChIKeyZRFLMIZPTHEEJS-RPBOFIJWSA-N
XLogP5.50
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506582) is (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is ZRFLMIZPTHEEJS-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-4-22(37)9-7-6-8-10-25(34-28(38)24-18-31(24)12-15-36(5-2)16-13-31)30-33-20-27(40-30)23-17-21-11-14-32-19-26(21)35-29(23)39-3/h11,14,17,19-20,24-25H,4-10,12-13,15-16,18H2,1-3H3,(H,34,38)/t24-,25+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-[5-(2-methoxy-1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).