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

C29H32N4O — CID 10095397

IUPAC4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccc(O)cc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H32N4O/c1-21-11-13-30-27(20-21)32-18-16-31(17-19-32)15-12-26-25-6-2-4-22-5-3-14-33(28(22)25)29(26)23-7-9-24(34)10-8-23/h2,4,6-11,13,20,34H,3,5,12,14-19H2,1H3
InChIKeyDEJBYZQKRPJPLR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.03
Rot. Bonds5

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

4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol (PubChem CID 10095397) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol.

Molecular Properties

Compound Name4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol
PubChem CID10095397
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccc(O)cc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H32N4O/c1-21-11-13-30-27(20-21)32-18-16-31(17-19-32)15-12-26-25-6-2-4-22-5-3-14-33(28(22)25)29(26)23-7-9-24(34)10-8-23/h2,4,6-11,13,20,34H,3,5,12,14-19H2,1H3
InChIKeyDEJBYZQKRPJPLR-UHFFFAOYSA-N
XLogP5.03
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol?
The IUPAC name of 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol (CID 10095397) is 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol.
What is the SMILES notation for 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol?
The canonical SMILES for 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol is Cc1ccnc(N2CCN(CCc3c(-c4ccc(O)cc4)n4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol?
The InChIKey is DEJBYZQKRPJPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-21-11-13-30-27(20-21)32-18-16-31(17-19-32)15-12-26-25-6-2-4-22-5-3-14-33(28(22)25)29(26)23-7-9-24(34)10-8-23/h2,4,6-11,13,20,34H,3,5,12,14-19H2,1H3.
What are the key properties of 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol?
4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol has a molecular weight of 452.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]phenol is sourced from PubChem (CID 10095397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).