(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride

C20H29Cl2N3O — CID 66840568

IUPAC(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(N)CC3)C[C@H]1CO2
InChIInChI=1S/C20H27N3O.2ClH/c21-10-15-3-6-20-18(9-15)19-12-23(11-16(19)13-24-20)8-7-14-1-4-17(22)5-2-14;;/h3,6,9,14,16-17,19H,1-2,4-5,7-8,11-13,22H2;2*1H/t14?,16-,17?,19+;;/m0../s1
InChIKeyHYVGCXYSIYCJNA-XGIPVZJYSA-N
MW398.38 g/mol
LogP3.72
Rot. Bonds3

About (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride

(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride (PubChem CID 66840568) has the molecular formula C20H29Cl2N3O and a molecular weight of 398.38 g/mol. Its IUPAC name is (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
PubChem CID66840568
Molecular FormulaC20H29Cl2N3O
Molecular Weight398.38 g/mol
Exact Mass397.17
IUPAC Name(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(N)CC3)C[C@H]1CO2
InChIInChI=1S/C20H27N3O.2ClH/c21-10-15-3-6-20-18(9-15)19-12-23(11-16(19)13-24-20)8-7-14-1-4-17(22)5-2-14;;/h3,6,9,14,16-17,19H,1-2,4-5,7-8,11-13,22H2;2*1H/t14?,16-,17?,19+;;/m0../s1
InChIKeyHYVGCXYSIYCJNA-XGIPVZJYSA-N
XLogP3.72
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The IUPAC name of (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride (CID 66840568) is (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride.
What is the SMILES notation for (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The canonical SMILES for (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(N)CC3)C[C@H]1CO2.
What is the InChIKey of (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The InChIKey is HYVGCXYSIYCJNA-XGIPVZJYSA-N. The full InChI is InChI=1S/C20H27N3O.2ClH/c21-10-15-3-6-20-18(9-15)19-12-23(11-16(19)13-24-20)8-7-14-1-4-17(22)5-2-14;;/h3,6,9,14,16-17,19H,1-2,4-5,7-8,11-13,22H2;2*1H/t14?,16-,17?,19+;;/m0../s1.
What are the key properties of (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
(3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride has a molecular weight of 398.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-[2-(4-aminocyclohexyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride is sourced from PubChem (CID 66840568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).