4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C24H32N8O — CID 170078335

IUPAC4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCC(C)CC1CN(C)C(=O)c2cc3cnc(Nc4ccc(N5CCCNCC5)cn4)nc3n21
InChIInChI=1S/C24H32N8O/c1-16(2)11-19-15-30(3)23(33)20-12-17-13-27-24(29-22(17)32(19)20)28-21-6-5-18(14-26-21)31-9-4-7-25-8-10-31/h5-6,12-14,16,19,25H,4,7-11,15H2,1-3H3,(H,26,27,28,29)
InChIKeyHUWGEFZFHWVREE-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.04
Rot. Bonds5

About 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 170078335) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID170078335
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCC(C)CC1CN(C)C(=O)c2cc3cnc(Nc4ccc(N5CCCNCC5)cn4)nc3n21
InChIInChI=1S/C24H32N8O/c1-16(2)11-19-15-30(3)23(33)20-12-17-13-27-24(29-22(17)32(19)20)28-21-6-5-18(14-26-21)31-9-4-7-25-8-10-31/h5-6,12-14,16,19,25H,4,7-11,15H2,1-3H3,(H,26,27,28,29)
InChIKeyHUWGEFZFHWVREE-UHFFFAOYSA-N
XLogP3.04
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Launch Full Analysis

Related Compounds

(13R)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 86303150
(13S)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 69087599
(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
CID 170078366
8-cyclopentyl-6-(2-methylpropoxy)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 10152333
(13S)-12-methyl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-13-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 121419915
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
CID 163734758
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
14-[[5-[4-(2-aminoacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-methyl-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
CID 70900380
14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
CID 126571441
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 170078335) is 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CC(C)CC1CN(C)C(=O)c2cc3cnc(Nc4ccc(N5CCCNCC5)cn4)nc3n21.
What is the InChIKey of 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is HUWGEFZFHWVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-16(2)11-19-15-30(3)23(33)20-12-17-13-27-24(29-22(17)32(19)20)28-21-6-5-18(14-26-21)31-9-4-7-25-8-10-31/h5-6,12-14,16,19,25H,4,7-11,15H2,1-3H3,(H,26,27,28,29).
What are the key properties of 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 448.58 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 170078335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).