tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate

C27H33N9O3 — CID 58299615

IUPACtert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H33N9O3/c1-27(2,3)39-26(38)35-14-12-34(13-15-35)21-9-8-20(32-33-21)30-25-29-16-19-18-10-11-28-24(37)22(18)36(23(19)31-25)17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,28,37)(H,29,30,31,32)
InChIKeyRWMHBKUBSHXEQX-UHFFFAOYSA-N
MW531.62 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 58299615) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID58299615
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Nametert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H33N9O3/c1-27(2,3)39-26(38)35-14-12-34(13-15-35)21-9-8-20(32-33-21)30-25-29-16-19-18-10-11-28-24(37)22(18)36(23(19)31-25)17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,28,37)(H,29,30,31,32)
InChIKeyRWMHBKUBSHXEQX-UHFFFAOYSA-N
XLogP3.98
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 58299962
tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
CID 76745544
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 174780321
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 172553766
N-[6-(4-aminopiperidin-1-yl)pyridazin-3-yl]-9-cyclopentylpyrimido[4,5-b]indol-2-amine
CID 58300148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate (CID 58299615) is tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is RWMHBKUBSHXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-27(2,3)39-26(38)35-14-12-34(13-15-35)21-9-8-20(32-33-21)30-25-29-16-19-18-10-11-28-24(37)22(18)36(23(19)31-25)17-6-4-5-7-17/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,28,37)(H,29,30,31,32).
What are the key properties of tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58299615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).