(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C24H35N3O — CID 126498847

IUPAC(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCC1CN(CC2CC2)[C@@H]2C(=O)c3ccc(N4CCN(C)CC4)cc3[C@]1(C)[C@H]2C
InChIInChI=1S/C24H35N3O/c1-16-14-27(15-18-5-6-18)22-17(2)24(16,3)21-13-19(7-8-20(21)23(22)28)26-11-9-25(4)10-12-26/h7-8,13,16-18,22H,5-6,9-12,14-15H2,1-4H3/t16?,17-,22-,24-/m0/s1
InChIKeyWXGBAGORHLTLBP-NPBMKWMOSA-N
MW381.56 g/mol
LogP3.26
Rot. Bonds3

About (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 126498847) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID126498847
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCC1CN(CC2CC2)[C@@H]2C(=O)c3ccc(N4CCN(C)CC4)cc3[C@]1(C)[C@H]2C
InChIInChI=1S/C24H35N3O/c1-16-14-27(15-18-5-6-18)22-17(2)24(16,3)21-13-19(7-8-20(21)23(22)28)26-11-9-25(4)10-12-26/h7-8,13,16-18,22H,5-6,9-12,14-15H2,1-4H3/t16?,17-,22-,24-/m0/s1
InChIKeyWXGBAGORHLTLBP-NPBMKWMOSA-N
XLogP3.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 126498847) is (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is CC1CN(CC2CC2)[C@@H]2C(=O)c3ccc(N4CCN(C)CC4)cc3[C@]1(C)[C@H]2C.
What is the InChIKey of (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is WXGBAGORHLTLBP-NPBMKWMOSA-N. The full InChI is InChI=1S/C24H35N3O/c1-16-14-27(15-18-5-6-18)22-17(2)24(16,3)21-13-19(7-8-20(21)23(22)28)26-11-9-25(4)10-12-26/h7-8,13,16-18,22H,5-6,9-12,14-15H2,1-4H3/t16?,17-,22-,24-/m0/s1.
What are the key properties of (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 381.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 126498847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).