[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate

C25H38N4O3 — CID 175967557

IUPAC[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate
SMILESCC(C)C1CCC(C2c3cc(OC(N)=O)ccc3C3(CCNCC3)C(=O)N2CCN)CC1
InChIInChI=1S/C25H38N4O3/c1-16(2)17-3-5-18(6-4-17)22-20-15-19(32-24(27)31)7-8-21(20)25(9-12-28-13-10-25)23(30)29(22)14-11-26/h7-8,15-18,22,28H,3-6,9-14,26H2,1-2H3,(H2,27,31)
InChIKeyLQIDCRSTBPIWKV-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.07
Rot. Bonds5

About [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate

[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate (PubChem CID 175967557) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate.

Molecular Properties

Compound Name[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate
PubChem CID175967557
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate
SMILESCC(C)C1CCC(C2c3cc(OC(N)=O)ccc3C3(CCNCC3)C(=O)N2CCN)CC1
InChIInChI=1S/C25H38N4O3/c1-16(2)17-3-5-18(6-4-17)22-20-15-19(32-24(27)31)7-8-21(20)25(9-12-28-13-10-25)23(30)29(22)14-11-26/h7-8,15-18,22,28H,3-6,9-14,26H2,1-2H3,(H2,27,31)
InChIKeyLQIDCRSTBPIWKV-UHFFFAOYSA-N
XLogP3.07
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate?
The IUPAC name of [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate (CID 175967557) is [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate.
What is the SMILES notation for [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate?
The canonical SMILES for [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate is CC(C)C1CCC(C2c3cc(OC(N)=O)ccc3C3(CCNCC3)C(=O)N2CCN)CC1.
What is the InChIKey of [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate?
The InChIKey is LQIDCRSTBPIWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-16(2)17-3-5-18(6-4-17)22-20-15-19(32-24(27)31)7-8-21(20)25(9-12-28-13-10-25)23(30)29(22)14-11-26/h7-8,15-18,22,28H,3-6,9-14,26H2,1-2H3,(H2,27,31).
What are the key properties of [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate?
[2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate has a molecular weight of 442.60 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-3-oxo-1-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-7-yl] carbamate is sourced from PubChem (CID 175967557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).