(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

C33H43N5O3 — CID 110064782

IUPAC(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESCc1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C33H43N5O3/c1-24-22-28(26(3)38(24)30-13-7-9-17-34-30)23-37-19-15-33(16-20-37)14-8-6-11-27-10-4-5-12-29(27)41-21-18-35-31(39)25(2)36-32(33)40/h4-5,7,9-10,12-13,17,22,25H,6,8,11,14-16,18-21,23H2,1-3H3,(H,35,39)(H,36,40)/t25-/m0/s1
InChIKeyQITVQKMNWTZWHH-VWLOTQADSA-N
MW557.74 g/mol
LogP4.50
Rot. Bonds3

About (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 110064782) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
PubChem CID110064782
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Name(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESCc1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C33H43N5O3/c1-24-22-28(26(3)38(24)30-13-7-9-17-34-30)23-37-19-15-33(16-20-37)14-8-6-11-27-10-4-5-12-29(27)41-21-18-35-31(39)25(2)36-32(33)40/h4-5,7,9-10,12-13,17,22,25H,6,8,11,14-16,18-21,23H2,1-3H3,(H,35,39)(H,36,40)/t25-/m0/s1
InChIKeyQITVQKMNWTZWHH-VWLOTQADSA-N
XLogP4.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione 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 (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (CID 110064782) is (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is Cc1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c(C)n1-c1ccccn1.
What is the InChIKey of (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The InChIKey is QITVQKMNWTZWHH-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-24-22-28(26(3)38(24)30-13-7-9-17-34-30)23-37-19-15-33(16-20-37)14-8-6-11-27-10-4-5-12-29(27)41-21-18-35-31(39)25(2)36-32(33)40/h4-5,7,9-10,12-13,17,22,25H,6,8,11,14-16,18-21,23H2,1-3H3,(H,35,39)(H,36,40)/t25-/m0/s1.
What are the key properties of (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione has a molecular weight of 557.74 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 110064782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).