N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine

C24H43N3 — CID 139547589

IUPACN-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine
SMILESCNCC1CN(C2CCN(C3CCC(C(C)C)CC3)CC2)C2CC=CCC12
InChIInChI=1S/C24H43N3/c1-18(2)19-8-10-21(11-9-19)26-14-12-22(13-15-26)27-17-20(16-25-3)23-6-4-5-7-24(23)27/h4-5,18-25H,6-17H2,1-3H3
InChIKeyKZIHXANTZCOQPG-UHFFFAOYSA-N
MW373.63 g/mol
LogP4.15
Rot. Bonds5

About N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine

N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine (PubChem CID 139547589) has the molecular formula C24H43N3 and a molecular weight of 373.63 g/mol. Its IUPAC name is N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine
PubChem CID139547589
Molecular FormulaC24H43N3
Molecular Weight373.63 g/mol
Exact Mass373.35
IUPAC NameN-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine
SMILESCNCC1CN(C2CCN(C3CCC(C(C)C)CC3)CC2)C2CC=CCC12
InChIInChI=1S/C24H43N3/c1-18(2)19-8-10-21(11-9-19)26-14-12-22(13-15-26)27-17-20(16-25-3)23-6-4-5-7-24(23)27/h4-5,18-25H,6-17H2,1-3H3
InChIKeyKZIHXANTZCOQPG-UHFFFAOYSA-N
XLogP4.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine (CID 139547589) is N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine is CNCC1CN(C2CCN(C3CCC(C(C)C)CC3)CC2)C2CC=CCC12.
What is the InChIKey of N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine?
The InChIKey is KZIHXANTZCOQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3/c1-18(2)19-8-10-21(11-9-19)26-14-12-22(13-15-26)27-17-20(16-25-3)23-6-4-5-7-24(23)27/h4-5,18-25H,6-17H2,1-3H3.
What are the key properties of N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine?
N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine has a molecular weight of 373.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine is sourced from PubChem (CID 139547589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).