1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C28H39ClN4O6 — CID 70142670

IUPAC1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)Cl)C3)cc21
InChIInChI=1S/C28H39ClN4O6/c1-6-24(34)30-11-13-32-22-15-21(18(4)14-23(22)39-28(9-10-28)26(32)36)25(35)33(17(2)3)20-8-7-12-31(16-20)27(37)38-19(5)29/h14-15,17,19-20H,6-13,16H2,1-5H3,(H,30,34)/t19?,20-/m1/s1
InChIKeyYVCRMEIEQGUBBJ-GFOWMXPYSA-N
MW563.10 g/mol
LogP3.82
Rot. Bonds8

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

1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70142670) has the molecular formula C28H39ClN4O6 and a molecular weight of 563.10 g/mol. Its IUPAC name is 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID70142670
Molecular FormulaC28H39ClN4O6
Molecular Weight563.10 g/mol
Exact Mass562.26
IUPAC Name1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C2(CC2)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)Cl)C3)cc21
InChIInChI=1S/C28H39ClN4O6/c1-6-24(34)30-11-13-32-22-15-21(18(4)14-23(22)39-28(9-10-28)26(32)36)25(35)33(17(2)3)20-8-7-12-31(16-20)27(37)38-19(5)29/h14-15,17,19-20H,6-13,16H2,1-5H3,(H,30,34)/t19?,20-/m1/s1
InChIKeyYVCRMEIEQGUBBJ-GFOWMXPYSA-N
XLogP3.82
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70142670) is 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C2(CC2)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-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is YVCRMEIEQGUBBJ-GFOWMXPYSA-N. The full InChI is InChI=1S/C28H39ClN4O6/c1-6-24(34)30-11-13-32-22-15-21(18(4)14-23(22)39-28(9-10-28)26(32)36)25(35)33(17(2)3)20-8-7-12-31(16-20)27(37)38-19(5)29/h14-15,17,19-20H,6-13,16H2,1-5H3,(H,30,34)/t19?,20-/m1/s1.
What are the key properties of 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70142670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).