1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane

C24H46N6 — CID 91058115

IUPAC1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane
SMILESC1CCC(C2(N3CCCNCC3)CCNC2(N2CCCCC2)N2CCNCC2)CC1
InChIInChI=1S/C24H46N6/c1-3-8-22(9-4-1)23(28-18-7-11-25-13-19-28)10-12-27-24(23,29-16-5-2-6-17-29)30-20-14-26-15-21-30/h22,25-27H,1-21H2
InChIKeyAEKHOJHXZVISDD-UHFFFAOYSA-N
MW418.67 g/mol
LogP1.64
Rot. Bonds4

About 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane

1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane (PubChem CID 91058115) has the molecular formula C24H46N6 and a molecular weight of 418.67 g/mol. Its IUPAC name is 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane
PubChem CID91058115
Molecular FormulaC24H46N6
Molecular Weight418.67 g/mol
Exact Mass418.38
IUPAC Name1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane
SMILESC1CCC(C2(N3CCCNCC3)CCNC2(N2CCCCC2)N2CCNCC2)CC1
InChIInChI=1S/C24H46N6/c1-3-8-22(9-4-1)23(28-18-7-11-25-13-19-28)10-12-27-24(23,29-16-5-2-6-17-29)30-20-14-26-15-21-30/h22,25-27H,1-21H2
InChIKeyAEKHOJHXZVISDD-UHFFFAOYSA-N
XLogP1.64
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane?
The IUPAC name of 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane (CID 91058115) is 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane is C1CCC(C2(N3CCCNCC3)CCNC2(N2CCCCC2)N2CCNCC2)CC1.
What is the InChIKey of 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane?
The InChIKey is AEKHOJHXZVISDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6/c1-3-8-22(9-4-1)23(28-18-7-11-25-13-19-28)10-12-27-24(23,29-16-5-2-6-17-29)30-20-14-26-15-21-30/h22,25-27H,1-21H2.
What are the key properties of 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane?
1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane has a molecular weight of 418.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-2-piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)-1,4-diazepane is sourced from PubChem (CID 91058115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).