8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one

C31H40N8O — CID 58300073

IUPAC8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCC1(C)CCC(n2c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1
InChIInChI=1S/C31H40N8O/c1-31(2)12-7-22(8-13-31)39-27-24(9-14-32-29(27)40)25-20-34-30(36-28(25)39)35-26-6-5-23(19-33-26)38-17-10-21(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-22H,3-4,7-8,10-13,15-18H2,1-2H3,(H,32,40)(H,33,34,35,36)
InChIKeyMOEPQOKPXOVFSO-UHFFFAOYSA-N
MW540.72 g/mol
LogP5.62
Rot. Bonds5

About 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one

8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (PubChem CID 58300073) has the molecular formula C31H40N8O and a molecular weight of 540.72 g/mol. Its IUPAC name is 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
PubChem CID58300073
Molecular FormulaC31H40N8O
Molecular Weight540.72 g/mol
Exact Mass540.33
IUPAC Name8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCC1(C)CCC(n2c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1
InChIInChI=1S/C31H40N8O/c1-31(2)12-7-22(8-13-31)39-27-24(9-14-32-29(27)40)25-20-34-30(36-28(25)39)35-26-6-5-23(19-33-26)38-17-10-21(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-22H,3-4,7-8,10-13,15-18H2,1-2H3,(H,32,40)(H,33,34,35,36)
InChIKeyMOEPQOKPXOVFSO-UHFFFAOYSA-N
XLogP5.62
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The IUPAC name of 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (CID 58300073) is 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The canonical SMILES for 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is CC1(C)CCC(n2c3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cn4)ncc3c3cc[nH]c(=O)c32)CC1.
What is the InChIKey of 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The InChIKey is MOEPQOKPXOVFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O/c1-31(2)12-7-22(8-13-31)39-27-24(9-14-32-29(27)40)25-20-34-30(36-28(25)39)35-26-6-5-23(19-33-26)38-17-10-21(11-18-38)37-15-3-4-16-37/h5-6,9,14,19-22H,3-4,7-8,10-13,15-18H2,1-2H3,(H,32,40)(H,33,34,35,36).
What are the key properties of 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one has a molecular weight of 540.72 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylcyclohexyl)-5-[[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 58300073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).