(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C24H33ClN4O4 — CID 10027990

IUPAC(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1n[nH]c2cc(Cl)ccc12
InChIInChI=1S/C24H33ClN4O4/c1-3-5-9-18(26-23(32)33-15-24(4-2)12-7-6-8-13-24)20(30)22(31)27-21-17-11-10-16(25)14-19(17)28-29-21/h10-11,14,18H,3-9,12-13,15H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t18-/m0/s1
InChIKeyZAYIMILTPHVDFG-SFHVURJKSA-N
MW477.01 g/mol
LogP5.37
Rot. Bonds10

About (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 10027990) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID10027990
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Name(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1n[nH]c2cc(Cl)ccc12
InChIInChI=1S/C24H33ClN4O4/c1-3-5-9-18(26-23(32)33-15-24(4-2)12-7-6-8-13-24)20(30)22(31)27-21-17-11-10-16(25)14-19(17)28-29-21/h10-11,14,18H,3-9,12-13,15H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t18-/m0/s1
InChIKeyZAYIMILTPHVDFG-SFHVURJKSA-N
XLogP5.37
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 10027990) is (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1n[nH]c2cc(Cl)ccc12.
What is the InChIKey of (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is ZAYIMILTPHVDFG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33ClN4O4/c1-3-5-9-18(26-23(32)33-15-24(4-2)12-7-6-8-13-24)20(30)22(31)27-21-17-11-10-16(25)14-19(17)28-29-21/h10-11,14,18H,3-9,12-13,15H2,1-2H3,(H,26,32)(H2,27,28,29,31)/t18-/m0/s1.
What are the key properties of (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
(1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 477.01 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl)methyl N-[(3S)-1-[(6-chloro-1H-indazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 10027990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).