(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one

C24H34N8O — CID 155818218

IUPAC(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one
SMILESCCC(C)[C@H]1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C)CC5)cn4)=NC3N21
InChIInChI=1S/C24H34N8O/c1-5-16(2)20-15-30(4)23(33)19-12-17-13-26-24(28-22(17)32(19)20)27-21-7-6-18(14-25-21)31-10-8-29(3)9-11-31/h6-7,12-14,16-17,20,22H,5,8-11,15H2,1-4H3,(H,25,27,28)/t16?,17?,20-,22?/m1/s1
InChIKeyOVNGEBRGQYWMHN-QMZNSTLZSA-N
MW450.59 g/mol
LogP1.71
Rot. Bonds4

About (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one

(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one (PubChem CID 155818218) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one.

Molecular Properties

Compound Name(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one
PubChem CID155818218
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one
SMILESCCC(C)[C@H]1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C)CC5)cn4)=NC3N21
InChIInChI=1S/C24H34N8O/c1-5-16(2)20-15-30(4)23(33)19-12-17-13-26-24(28-22(17)32(19)20)27-21-7-6-18(14-25-21)31-10-8-29(3)9-11-31/h6-7,12-14,16-17,20,22H,5,8-11,15H2,1-4H3,(H,25,27,28)/t16?,17?,20-,22?/m1/s1
InChIKeyOVNGEBRGQYWMHN-QMZNSTLZSA-N
XLogP1.71
TPSA79.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one?
The IUPAC name of (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one (CID 155818218) is (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one.
What is the SMILES notation for (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one?
The canonical SMILES for (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one is CCC(C)[C@H]1CN(C)C(=O)C2=CC3C=NC(Nc4ccc(N5CCN(C)CC5)cn4)=NC3N21.
What is the InChIKey of (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one?
The InChIKey is OVNGEBRGQYWMHN-QMZNSTLZSA-N. The full InChI is InChI=1S/C24H34N8O/c1-5-16(2)20-15-30(4)23(33)19-12-17-13-26-24(28-22(17)32(19)20)27-21-7-6-18(14-25-21)31-10-8-29(3)9-11-31/h6-7,12-14,16-17,20,22H,5,8-11,15H2,1-4H3,(H,25,27,28)/t16?,17?,20-,22?/m1/s1.
What are the key properties of (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one?
(13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one has a molecular weight of 450.59 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-butan-2-yl-11-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-3,5,8-trien-10-one is sourced from PubChem (CID 155818218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).