(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one

C30H38Cl2N2O2 — CID 164962256

IUPAC(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
SMILESCC(C)CC(C(=O)CCc1ccc(Cl)c(Cl)c1)C1CC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H38Cl2N2O2/c1-19(2)14-24(29(35)13-10-21-9-12-26(31)27(32)15-21)25-17-23(11-8-20-6-4-3-5-7-20)34-18-22(33)16-28(34)30(25)36/h3-7,9,12,15,19,22-25,28H,8,10-11,13-14,16-18,33H2,1-2H3/t22-,23?,24?,25?,28+/m1/s1
InChIKeyOAHVXABWZBSJQR-XUABNWRRSA-N
MW529.55 g/mol
LogP6.15
Rot. Bonds10

About (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one

(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one (PubChem CID 164962256) has the molecular formula C30H38Cl2N2O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one.

Molecular Properties

Compound Name(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
PubChem CID164962256
Molecular FormulaC30H38Cl2N2O2
Molecular Weight529.55 g/mol
Exact Mass528.23
IUPAC Name(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
SMILESCC(C)CC(C(=O)CCc1ccc(Cl)c(Cl)c1)C1CC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H38Cl2N2O2/c1-19(2)14-24(29(35)13-10-21-9-12-26(31)27(32)15-21)25-17-23(11-8-20-6-4-3-5-7-20)34-18-22(33)16-28(34)30(25)36/h3-7,9,12,15,19,22-25,28H,8,10-11,13-14,16-18,33H2,1-2H3/t22-,23?,24?,25?,28+/m1/s1
InChIKeyOAHVXABWZBSJQR-XUABNWRRSA-N
XLogP6.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one?
The IUPAC name of (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one (CID 164962256) is (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one.
What is the SMILES notation for (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one?
The canonical SMILES for (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one is CC(C)CC(C(=O)CCc1ccc(Cl)c(Cl)c1)C1CC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one?
The InChIKey is OAHVXABWZBSJQR-XUABNWRRSA-N. The full InChI is InChI=1S/C30H38Cl2N2O2/c1-19(2)14-24(29(35)13-10-21-9-12-26(31)27(32)15-21)25-17-23(11-8-20-6-4-3-5-7-20)34-18-22(33)16-28(34)30(25)36/h3-7,9,12,15,19,22-25,28H,8,10-11,13-14,16-18,33H2,1-2H3/t22-,23?,24?,25?,28+/m1/s1.
What are the key properties of (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one?
(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one has a molecular weight of 529.55 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one is sourced from PubChem (CID 164962256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).