(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one

C25H31N3O3 — CID 156583066

IUPAC(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one
SMILESCOC1=CC(c2ccc[nH]2)=NC12O[C@@H](C)C[C@@H]1CCCCC(=O)CCc3ccc([nH]3)C12
InChIInChI=1S/C25H31N3O3/c1-16-14-17-6-3-4-7-19(29)11-9-18-10-12-21(27-18)24(17)25(31-16)23(30-2)15-22(28-25)20-8-5-13-26-20/h5,8,10,12-13,15-17,24,26-27H,3-4,6-7,9,11,14H2,1-2H3/t16-,17-,24?,25?/m0/s1
InChIKeyGGQNIRCZPXJUJM-NHNLOJCESA-N
MW421.54 g/mol
LogP4.66
Rot. Bonds2

About (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one

(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one (PubChem CID 156583066) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one.

Molecular Properties

Compound Name(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one
PubChem CID156583066
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one
SMILESCOC1=CC(c2ccc[nH]2)=NC12O[C@@H](C)C[C@@H]1CCCCC(=O)CCc3ccc([nH]3)C12
InChIInChI=1S/C25H31N3O3/c1-16-14-17-6-3-4-7-19(29)11-9-18-10-12-21(27-18)24(17)25(31-16)23(30-2)15-22(28-25)20-8-5-13-26-20/h5,8,10,12-13,15-17,24,26-27H,3-4,6-7,9,11,14H2,1-2H3/t16-,17-,24?,25?/m0/s1
InChIKeyGGQNIRCZPXJUJM-NHNLOJCESA-N
XLogP4.66
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one?
The IUPAC name of (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one (CID 156583066) is (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one.
What is the SMILES notation for (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one?
The canonical SMILES for (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one is COC1=CC(c2ccc[nH]2)=NC12O[C@@H](C)C[C@@H]1CCCCC(=O)CCc3ccc([nH]3)C12.
What is the InChIKey of (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one?
The InChIKey is GGQNIRCZPXJUJM-NHNLOJCESA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-14-17-6-3-4-7-19(29)11-9-18-10-12-21(27-18)24(17)25(31-16)23(30-2)15-22(28-25)20-8-5-13-26-20/h5,8,10,12-13,15-17,24,26-27H,3-4,6-7,9,11,14H2,1-2H3/t16-,17-,24?,25?/m0/s1.
What are the key properties of (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one?
(2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one has a molecular weight of 421.54 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-3'-methoxy-5-methyl-5'-(1H-pyrrol-2-yl)spiro[4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene-3,2'-pyrrole]-12-one is sourced from PubChem (CID 156583066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).