5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine

C41H70N2O3 — CID 140521718

IUPAC5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine
SMILESCOC1CCC(C2CCC(C3=C(N)N(C4CCC(C5CCC(OC)CC5)CC4)C4CCC(C5CCC(OC)CC5)CC34)CC2)CC1
InChIInChI=1S/C41H70N2O3/c1-44-35-19-10-29(11-20-35)27-4-6-32(7-5-27)40-38-26-33(31-14-23-37(46-3)24-15-31)16-25-39(38)43(41(40)42)34-17-8-28(9-18-34)30-12-21-36(45-2)22-13-30/h27-39H,4-26,42H2,1-3H3
InChIKeyBDQPDKFZVPDCJB-UHFFFAOYSA-N
MW639.02 g/mol
LogP9.24
Rot. Bonds8

About 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine

5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine (PubChem CID 140521718) has the molecular formula C41H70N2O3 and a molecular weight of 639.02 g/mol. Its IUPAC name is 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine.

Molecular Properties

Compound Name5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine
PubChem CID140521718
Molecular FormulaC41H70N2O3
Molecular Weight639.02 g/mol
Exact Mass638.54
IUPAC Name5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine
SMILESCOC1CCC(C2CCC(C3=C(N)N(C4CCC(C5CCC(OC)CC5)CC4)C4CCC(C5CCC(OC)CC5)CC34)CC2)CC1
InChIInChI=1S/C41H70N2O3/c1-44-35-19-10-29(11-20-35)27-4-6-32(7-5-27)40-38-26-33(31-14-23-37(46-3)24-15-31)16-25-39(38)43(41(40)42)34-17-8-28(9-18-34)30-12-21-36(45-2)22-13-30/h27-39H,4-26,42H2,1-3H3
InChIKeyBDQPDKFZVPDCJB-UHFFFAOYSA-N
XLogP9.24
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine?
The IUPAC name of 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine (CID 140521718) is 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine.
What is the SMILES notation for 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine?
The canonical SMILES for 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine is COC1CCC(C2CCC(C3=C(N)N(C4CCC(C5CCC(OC)CC5)CC4)C4CCC(C5CCC(OC)CC5)CC34)CC2)CC1.
What is the InChIKey of 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine?
The InChIKey is BDQPDKFZVPDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N2O3/c1-44-35-19-10-29(11-20-35)27-4-6-32(7-5-27)40-38-26-33(31-14-23-37(46-3)24-15-31)16-25-39(38)43(41(40)42)34-17-8-28(9-18-34)30-12-21-36(45-2)22-13-30/h27-39H,4-26,42H2,1-3H3.
What are the key properties of 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine?
5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine has a molecular weight of 639.02 g/mol, XLogP of 9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohexyl)-1,3-bis[4-(4-methoxycyclohexyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-2-amine is sourced from PubChem (CID 140521718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).