cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone

C31H31N5O5S — CID 171508101

IUPACcyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc2c(cc1-c1cncc(O)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C31H31N5O5S/c1-40-25-15-26-23(14-22(25)20-13-21(37)17-32-16-20)29-24(18-41-26)28(33-36(29)27-7-3-12-42-27)31(39)35-9-4-8-34(10-11-35)30(38)19-5-2-6-19/h3,7,12-17,19,37H,2,4-6,8-11,18H2,1H3
InChIKeyBVKIRZIUMSDKPS-UHFFFAOYSA-N
MW585.69 g/mol
LogP4.74
Rot. Bonds5

About cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 171508101) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID171508101
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Namecyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc2c(cc1-c1cncc(O)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C31H31N5O5S/c1-40-25-15-26-23(14-22(25)20-13-21(37)17-32-16-20)29-24(18-41-26)28(33-36(29)27-7-3-12-42-27)31(39)35-9-4-8-34(10-11-35)30(38)19-5-2-6-19/h3,7,12-17,19,37H,2,4-6,8-11,18H2,1H3
InChIKeyBVKIRZIUMSDKPS-UHFFFAOYSA-N
XLogP4.74
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
CID 171507687
tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 171508265
N-(2,2-dimethylpropyl)-7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363470
1-[1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]pentan-1-one
CID 155263454
CID 174012635
CID 174012635
[(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
(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 155263651
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056984
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
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CID 170972014
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone (CID 171508101) is cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone is COc1cc2c(cc1-c1cncc(O)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2.
What is the InChIKey of cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BVKIRZIUMSDKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-40-25-15-26-23(14-22(25)20-13-21(37)17-32-16-20)29-24(18-41-26)28(33-36(29)27-7-3-12-42-27)31(39)35-9-4-8-34(10-11-35)30(38)19-5-2-6-19/h3,7,12-17,19,37H,2,4-6,8-11,18H2,1H3.
What are the key properties of cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 585.69 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171508101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).