11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C30H40N4 — CID 10049736

IUPAC11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4C3CCCCC3)CC2)c1
InChIInChI=1S/C30H40N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h6,9-10,13,15,21,24,28H,3-5,7-8,11-12,14,16-20H2,1-2H3
InChIKeySNSQNTMMECTXHN-UHFFFAOYSA-N
MW456.68 g/mol
LogP6.09
Rot. Bonds5

About 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10049736) has the molecular formula C30H40N4 and a molecular weight of 456.68 g/mol. Its IUPAC name is 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10049736
Molecular FormulaC30H40N4
Molecular Weight456.68 g/mol
Exact Mass456.33
IUPAC Name11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4C3CCCCC3)CC2)c1
InChIInChI=1S/C30H40N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h6,9-10,13,15,21,24,28H,3-5,7-8,11-12,14,16-20H2,1-2H3
InChIKeySNSQNTMMECTXHN-UHFFFAOYSA-N
XLogP6.09
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10049736) is 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CCC4C3CCCCC3)CC2)c1.
What is the InChIKey of 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is SNSQNTMMECTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4/c1-22-13-15-31-29(21-22)33-19-17-32(18-20-33)16-14-26-23(2)34-28(24-7-4-3-5-8-24)12-11-25-9-6-10-27(26)30(25)34/h6,9-10,13,15,21,24,28H,3-5,7-8,11-12,14,16-20H2,1-2H3.
What are the key properties of 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 456.68 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10049736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).