6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one

C29H38N2O2 — CID 167576342

IUPAC6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one
SMILESC=C(C)N(C)c1ccc([C@@H]2CCN(CCC)CC[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C29H38N2O2/c1-5-16-31-17-14-24(20-33-26-12-8-23-9-13-29(32)28(23)19-26)27(15-18-31)22-6-10-25(11-7-22)30(4)21(2)3/h6-8,10-12,19,24,27H,2,5,9,13-18,20H2,1,3-4H3/t24-,27-/m0/s1
InChIKeyHMISEPGYZQFPCG-IGKIAQTJSA-N
MW446.64 g/mol
LogP6.07
Rot. Bonds8

About 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one

6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one (PubChem CID 167576342) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one
PubChem CID167576342
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one
SMILESC=C(C)N(C)c1ccc([C@@H]2CCN(CCC)CC[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1
InChIInChI=1S/C29H38N2O2/c1-5-16-31-17-14-24(20-33-26-12-8-23-9-13-29(32)28(23)19-26)27(15-18-31)22-6-10-25(11-7-22)30(4)21(2)3/h6-8,10-12,19,24,27H,2,5,9,13-18,20H2,1,3-4H3/t24-,27-/m0/s1
InChIKeyHMISEPGYZQFPCG-IGKIAQTJSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-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 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one (CID 167576342) is 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one is C=C(C)N(C)c1ccc([C@@H]2CCN(CCC)CC[C@H]2COc2ccc3c(c2)C(=O)CC3)cc1.
What is the InChIKey of 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one?
The InChIKey is HMISEPGYZQFPCG-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-5-16-31-17-14-24(20-33-26-12-8-23-9-13-29(32)28(23)19-26)27(15-18-31)22-6-10-25(11-7-22)30(4)21(2)3/h6-8,10-12,19,24,27H,2,5,9,13-18,20H2,1,3-4H3/t24-,27-/m0/s1.
What are the key properties of 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one?
6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one has a molecular weight of 446.64 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R,5R)-5-[4-[methyl(prop-1-en-2-yl)amino]phenyl]-1-propylazepan-4-yl]methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 167576342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).