1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H43ClN4O7 — CID 70143373

IUPAC1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C(C)(CCO)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)Cl)C3)cc21
InChIInChI=1S/C29H43ClN4O7/c1-7-25(36)31-11-13-33-23-16-22(19(4)15-24(23)41-29(6,10-14-35)27(33)38)26(37)34(18(2)3)21-9-8-12-32(17-21)28(39)40-20(5)30/h15-16,18,20-21,35H,7-14,17H2,1-6H3,(H,31,36)/t20?,21-,29?/m1/s1
InChIKeySGIJHZXUDJIXDC-UQWNPISZSA-N
MW595.14 g/mol
LogP3.42
Rot. Bonds10

About 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70143373) has the molecular formula C29H43ClN4O7 and a molecular weight of 595.14 g/mol. Its IUPAC name is 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID70143373
Molecular FormulaC29H43ClN4O7
Molecular Weight595.14 g/mol
Exact Mass594.28
IUPAC Name1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C(C)(CCO)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)Cl)C3)cc21
InChIInChI=1S/C29H43ClN4O7/c1-7-25(36)31-11-13-33-23-16-22(19(4)15-24(23)41-29(6,10-14-35)27(33)38)26(37)34(18(2)3)21-9-8-12-32(17-21)28(39)40-20(5)30/h15-16,18,20-21,35H,7-14,17H2,1-6H3,(H,31,36)/t20?,21-,29?/m1/s1
InChIKeySGIJHZXUDJIXDC-UQWNPISZSA-N
XLogP3.42
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate 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 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70143373) is 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(CCO)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)Cl)C3)cc21.
What is the InChIKey of 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is SGIJHZXUDJIXDC-UQWNPISZSA-N. The full InChI is InChI=1S/C29H43ClN4O7/c1-7-25(36)31-11-13-33-23-16-22(19(4)15-24(23)41-29(6,10-14-35)27(33)38)26(37)34(18(2)3)21-9-8-12-32(17-21)28(39)40-20(5)30/h15-16,18,20-21,35H,7-14,17H2,1-6H3,(H,31,36)/t20?,21-,29?/m1/s1.
What are the key properties of 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 595.14 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (3R)-3-[[2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70143373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).