[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate

C30H39N3O5 — CID 10324421

IUPAC[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate
SMILESCCC(=O)OCC1=C([C@@](O)(CC)C(=O)NCCN(C)C)CC2c3cc4ccccc4c(CC)c3CN2C1=O
InChIInChI=1S/C30H39N3O5/c1-6-20-21-12-10-9-11-19(21)15-22-23(20)17-33-26(22)16-25(24(28(33)35)18-38-27(34)7-2)30(37,8-3)29(36)31-13-14-32(4)5/h9-12,15,26,37H,6-8,13-14,16-18H2,1-5H3,(H,31,36)/t26?,30-/m0/s1
InChIKeyUANBWYBFVGLOMM-WSXWNZDHSA-N
MW521.66 g/mol
LogP3.26
Rot. Bonds10

About [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate

[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate (PubChem CID 10324421) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate.

Molecular Properties

Compound Name[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate
PubChem CID10324421
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate
SMILESCCC(=O)OCC1=C([C@@](O)(CC)C(=O)NCCN(C)C)CC2c3cc4ccccc4c(CC)c3CN2C1=O
InChIInChI=1S/C30H39N3O5/c1-6-20-21-12-10-9-11-19(21)15-22-23(20)17-33-26(22)16-25(24(28(33)35)18-38-27(34)7-2)30(37,8-3)29(36)31-13-14-32(4)5/h9-12,15,26,37H,6-8,13-14,16-18H2,1-5H3,(H,31,36)/t26?,30-/m0/s1
InChIKeyUANBWYBFVGLOMM-WSXWNZDHSA-N
XLogP3.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate 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 [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate?
The IUPAC name of [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate (CID 10324421) is [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate.
What is the SMILES notation for [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate?
The canonical SMILES for [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate is CCC(=O)OCC1=C([C@@](O)(CC)C(=O)NCCN(C)C)CC2c3cc4ccccc4c(CC)c3CN2C1=O.
What is the InChIKey of [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate?
The InChIKey is UANBWYBFVGLOMM-WSXWNZDHSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-6-20-21-12-10-9-11-19(21)15-22-23(20)17-33-26(22)16-25(24(28(33)35)18-38-27(34)7-2)30(37,8-3)29(36)31-13-14-32(4)5/h9-12,15,26,37H,6-8,13-14,16-18H2,1-5H3,(H,31,36)/t26?,30-/m0/s1.
What are the key properties of [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate?
[2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate has a molecular weight of 521.66 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-7-ethyl-4-oxo-6,12b-dihydro-1H-naphtho[2,3-a]indolizin-3-yl]methyl propanoate is sourced from PubChem (CID 10324421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).