(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine

C25H42ClN3 — CID 123517462

IUPAC(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=NC2CCCCC2C1
InChIInChI=1S/C25H42ClN3/c1-18(2)25(27-16-23-15-21-5-3-4-6-24(21)28-23)17-29-13-11-20(12-14-29)19-7-9-22(26)10-8-19/h7,9,18-22,24-25,27H,3-6,8,10-17H2,1-2H3/t19?,21?,22?,24?,25-/m0/s1
InChIKeyGGXPOEDDLLKNDY-YIRIBBDYSA-N
MW420.09 g/mol
LogP5.29
Rot. Bonds7

About (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 123517462) has the molecular formula C25H42ClN3 and a molecular weight of 420.09 g/mol. Its IUPAC name is (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine
PubChem CID123517462
Molecular FormulaC25H42ClN3
Molecular Weight420.09 g/mol
Exact Mass419.31
IUPAC Name(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=NC2CCCCC2C1
InChIInChI=1S/C25H42ClN3/c1-18(2)25(27-16-23-15-21-5-3-4-6-24(21)28-23)17-29-13-11-20(12-14-29)19-7-9-22(26)10-8-19/h7,9,18-22,24-25,27H,3-6,8,10-17H2,1-2H3/t19?,21?,22?,24?,25-/m0/s1
InChIKeyGGXPOEDDLLKNDY-YIRIBBDYSA-N
XLogP5.29
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine (CID 123517462) is (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=NC2CCCCC2C1.
What is the InChIKey of (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine?
The InChIKey is GGXPOEDDLLKNDY-YIRIBBDYSA-N. The full InChI is InChI=1S/C25H42ClN3/c1-18(2)25(27-16-23-15-21-5-3-4-6-24(21)28-23)17-29-13-11-20(12-14-29)19-7-9-22(26)10-8-19/h7,9,18-22,24-25,27H,3-6,8,10-17H2,1-2H3/t19?,21?,22?,24?,25-/m0/s1.
What are the key properties of (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine?
(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 420.09 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 123517462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).