4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one

C35H48N8O4S — CID 123636122

IUPAC4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one
SMILESCOc1cc2c(cc1C1=CCCC(C)C=C1)-c1c(c(C(=O)C(CCC3CCC(OC(N)(N)N)C3)CC(N)(N)N)nn1-c1ccsc1)CO2
InChIInChI=1S/C35H48N8O4S/c1-20-4-3-5-22(9-6-20)26-15-27-30(16-29(26)45-2)46-18-28-31(42-43(32(27)28)24-12-13-48-19-24)33(44)23(17-34(36,37)38)10-7-21-8-11-25(14-21)47-35(39,40)41/h5-6,9,12-13,15-16,19-21,23,25H,3-4,7-8,10-11,14,17-18,36-41H2,1-2H3
InChIKeyJQVIHPLGQKCKSB-UHFFFAOYSA-N
MW676.89 g/mol
LogP4.04
Rot. Bonds12

About 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one

4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one (PubChem CID 123636122) has the molecular formula C35H48N8O4S and a molecular weight of 676.89 g/mol. Its IUPAC name is 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one.

Molecular Properties

Compound Name4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one
PubChem CID123636122
Molecular FormulaC35H48N8O4S
Molecular Weight676.89 g/mol
Exact Mass676.35
IUPAC Name4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one
SMILESCOc1cc2c(cc1C1=CCCC(C)C=C1)-c1c(c(C(=O)C(CCC3CCC(OC(N)(N)N)C3)CC(N)(N)N)nn1-c1ccsc1)CO2
InChIInChI=1S/C35H48N8O4S/c1-20-4-3-5-22(9-6-20)26-15-27-30(16-29(26)45-2)46-18-28-31(42-43(32(27)28)24-12-13-48-19-24)33(44)23(17-34(36,37)38)10-7-21-8-11-25(14-21)47-35(39,40)41/h5-6,9,12-13,15-16,19-21,23,25H,3-4,7-8,10-11,14,17-18,36-41H2,1-2H3
InChIKeyJQVIHPLGQKCKSB-UHFFFAOYSA-N
XLogP4.04
TPSA218.70 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one with MolForge

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Related Compounds

1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
CID 155263419
7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde
CID 123254836
N-[(1S,3S)-3-hydroxycyclopentyl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368717
1-[5-[8-(4-ethylidenecyclohexa-1,5-dien-1-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
CID 123802464
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
N-(2,2-dimethylpropyl)-7-methoxy-8-(1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056901
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615584
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 87057058
CID 174012635
CID 174012635
N-(2,2-dimethylpropyl)-7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 155249982

Frequently Asked Questions

What is the IUPAC name of 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one?
The IUPAC name of 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one (CID 123636122) is 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one.
What is the SMILES notation for 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one?
The canonical SMILES for 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one is COc1cc2c(cc1C1=CCCC(C)C=C1)-c1c(c(C(=O)C(CCC3CCC(OC(N)(N)N)C3)CC(N)(N)N)nn1-c1ccsc1)CO2.
What is the InChIKey of 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one?
The InChIKey is JQVIHPLGQKCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N8O4S/c1-20-4-3-5-22(9-6-20)26-15-27-30(16-29(26)45-2)46-18-28-31(42-43(32(27)28)24-12-13-48-19-24)33(44)23(17-34(36,37)38)10-7-21-8-11-25(14-21)47-35(39,40)41/h5-6,9,12-13,15-16,19-21,23,25H,3-4,7-8,10-11,14,17-18,36-41H2,1-2H3.
What are the key properties of 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one?
4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one has a molecular weight of 676.89 g/mol, XLogP of 4.04, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triamino-1-[7-methoxy-8-(5-methylcyclohepta-1,6-dien-1-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2-[2-[3-(triaminomethoxy)cyclopentyl]ethyl]butan-1-one is sourced from PubChem (CID 123636122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).