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

C21H31Cl2N3O — CID 66840910

IUPAC(3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
SMILESCNC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-23-18-5-2-15(3-6-18)8-9-24-12-17-14-25-21-7-4-16(11-22)10-19(21)20(17)13-24;;/h4,7,10,15,17-18,20,23H,2-3,5-6,8-9,12-14H2,1H3;2*1H/t15?,17-,18?,20+;;/m0../s1
InChIKeyPYFLBFHNCVYUJC-JPGGFAQWSA-N
MW412.41 g/mol
LogP3.98
Rot. Bonds4

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

(3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride (PubChem CID 66840910) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
PubChem CID66840910
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name(3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride
SMILESCNC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-23-18-5-2-15(3-6-18)8-9-24-12-17-14-25-21-7-4-16(11-22)10-19(21)20(17)13-24;;/h4,7,10,15,17-18,20,23H,2-3,5-6,8-9,12-14H2,1H3;2*1H/t15?,17-,18?,20+;;/m0../s1
InChIKeyPYFLBFHNCVYUJC-JPGGFAQWSA-N
XLogP3.98
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The IUPAC name of (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride (CID 66840910) is (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]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-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The canonical SMILES for (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride is CNC1CCC(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)CC1.Cl.Cl.
What is the InChIKey of (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
The InChIKey is PYFLBFHNCVYUJC-JPGGFAQWSA-N. The full InChI is InChI=1S/C21H29N3O.2ClH/c1-23-18-5-2-15(3-6-18)8-9-24-12-17-14-25-21-7-4-16(11-22)10-19(21)20(17)13-24;;/h4,7,10,15,17-18,20,23H,2-3,5-6,8-9,12-14H2,1H3;2*1H/t15?,17-,18?,20+;;/m0../s1.
What are the key properties of (3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride?
(3aS,9bR)-2-[2-[4-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride has a molecular weight of 412.41 g/mol, XLogP of 3.98, 4 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-(methylamino)cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;dihydrochloride is sourced from PubChem (CID 66840910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).