N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane

C30H38N4O4 — CID 143210625

IUPACN-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane
SMILESCC.COc1cc(C(=O)N(Cc2ccc3cccnc3n2)C[C@@H]2CC3CCCCC3N2)cc2c1OC(C)O2
InChIInChI=1S/C28H32N4O4.C2H6/c1-17-35-25-14-20(13-24(34-2)26(25)36-17)28(33)32(16-22-12-19-6-3-4-8-23(19)30-22)15-21-10-9-18-7-5-11-29-27(18)31-21;1-2/h5,7,9-11,13-14,17,19,22-23,30H,3-4,6,8,12,15-16H2,1-2H3;1-2H3/t17?,19?,22-,23?;/m0./s1
InChIKeyYPUNZMUVUMZMFT-CVRUOYSLSA-N
MW518.66 g/mol
LogP5.34
Rot. Bonds6

About N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane

N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane (PubChem CID 143210625) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane.

Molecular Properties

Compound NameN-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane
PubChem CID143210625
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane
SMILESCC.COc1cc(C(=O)N(Cc2ccc3cccnc3n2)C[C@@H]2CC3CCCCC3N2)cc2c1OC(C)O2
InChIInChI=1S/C28H32N4O4.C2H6/c1-17-35-25-14-20(13-24(34-2)26(25)36-17)28(33)32(16-22-12-19-6-3-4-8-23(19)30-22)15-21-10-9-18-7-5-11-29-27(18)31-21;1-2/h5,7,9-11,13-14,17,19,22-23,30H,3-4,6,8,12,15-16H2,1-2H3;1-2H3/t17?,19?,22-,23?;/m0./s1
InChIKeyYPUNZMUVUMZMFT-CVRUOYSLSA-N
XLogP5.34
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane 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 N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane?
The IUPAC name of N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane (CID 143210625) is N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane.
What is the SMILES notation for N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane?
The canonical SMILES for N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane is CC.COc1cc(C(=O)N(Cc2ccc3cccnc3n2)C[C@@H]2CC3CCCCC3N2)cc2c1OC(C)O2.
What is the InChIKey of N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane?
The InChIKey is YPUNZMUVUMZMFT-CVRUOYSLSA-N. The full InChI is InChI=1S/C28H32N4O4.C2H6/c1-17-35-25-14-20(13-24(34-2)26(25)36-17)28(33)32(16-22-12-19-6-3-4-8-23(19)30-22)15-21-10-9-18-7-5-11-29-27(18)31-21;1-2/h5,7,9-11,13-14,17,19,22-23,30H,3-4,6,8,12,15-16H2,1-2H3;1-2H3/t17?,19?,22-,23?;/m0./s1.
What are the key properties of N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane?
N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane has a molecular weight of 518.66 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2-methyl-N-(1,8-naphthyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;ethane is sourced from PubChem (CID 143210625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).