(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C28H32N6O — CID 58324390

IUPAC(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1ccnc(-c2ccc(N3CCN(Cc4cnc5c(c4)NC(=O)[C@@H]4CCCCN54)CC3)cc2)c1
InChIInChI=1S/C28H32N6O/c1-20-9-10-29-24(16-20)22-5-7-23(8-6-22)33-14-12-32(13-15-33)19-21-17-25-27(30-18-21)34-11-3-2-4-26(34)28(35)31-25/h5-10,16-18,26H,2-4,11-15,19H2,1H3,(H,31,35)/t26-/m0/s1
InChIKeyAWKIAHXVBHQHPS-SANMLTNESA-N
MW468.61 g/mol
LogP4.09
Rot. Bonds4

About (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 58324390) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID58324390
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1ccnc(-c2ccc(N3CCN(Cc4cnc5c(c4)NC(=O)[C@@H]4CCCCN54)CC3)cc2)c1
InChIInChI=1S/C28H32N6O/c1-20-9-10-29-24(16-20)22-5-7-23(8-6-22)33-14-12-32(13-15-33)19-21-17-25-27(30-18-21)34-11-3-2-4-26(34)28(35)31-25/h5-10,16-18,26H,2-4,11-15,19H2,1H3,(H,31,35)/t26-/m0/s1
InChIKeyAWKIAHXVBHQHPS-SANMLTNESA-N
XLogP4.09
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 58324390) is (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is Cc1ccnc(-c2ccc(N3CCN(Cc4cnc5c(c4)NC(=O)[C@@H]4CCCCN54)CC3)cc2)c1.
What is the InChIKey of (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is AWKIAHXVBHQHPS-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N6O/c1-20-9-10-29-24(16-20)22-5-7-23(8-6-22)33-14-12-32(13-15-33)19-21-17-25-27(30-18-21)34-11-3-2-4-26(34)28(35)31-25/h5-10,16-18,26H,2-4,11-15,19H2,1H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 468.61 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 58324390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).