10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid

C25H23N5O6S — CID 70298472

IUPAC10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid
SMILESNC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CC(C(=O)O)C5)cc2C1
InChIInChI=1S/C25H23N5O6S/c26-17-18(20(32)19(17)31)30-4-3-11-2-1-10(5-13(11)9-30)8-27-23(34)21-28-22(33)16-14-6-12(25(35)36)7-15(14)37-24(16)29-21/h1-2,5,12,17-18H,3-4,6-9,26H2,(H,27,34)(H,35,36)(H,28,29,33)
InChIKeyBHYAAINTWKAVKY-UHFFFAOYSA-N
MW521.56 g/mol
LogP-0.08
Rot. Bonds5

About 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid

10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid (PubChem CID 70298472) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid.

Molecular Properties

Compound Name10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid
PubChem CID70298472
Molecular FormulaC25H23N5O6S
Molecular Weight521.56 g/mol
Exact Mass521.14
IUPAC Name10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid
SMILESNC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CC(C(=O)O)C5)cc2C1
InChIInChI=1S/C25H23N5O6S/c26-17-18(20(32)19(17)31)30-4-3-11-2-1-10(5-13(11)9-30)8-27-23(34)21-28-22(33)16-14-6-12(25(35)36)7-15(14)37-24(16)29-21/h1-2,5,12,17-18H,3-4,6-9,26H2,(H,27,34)(H,35,36)(H,28,29,33)
InChIKeyBHYAAINTWKAVKY-UHFFFAOYSA-N
XLogP-0.08
TPSA175.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid with MolForge

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Related Compounds

N-[[2-(2-amino-4-hydroxy-3-oxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 163669104
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298706
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;6-ethoxycarbonyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 158289286
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4,5-dimethyl-6-oxo-1H-pyrimidine-2-carboxamide
CID 135960065
N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379713
12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide
CID 145471711
[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
CID 143679433

Frequently Asked Questions

What is the IUPAC name of 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid?
The IUPAC name of 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid (CID 70298472) is 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid.
What is the SMILES notation for 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid?
The canonical SMILES for 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid is NC1C(=O)C(=O)C1N1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CC(C(=O)O)C5)cc2C1.
What is the InChIKey of 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid?
The InChIKey is BHYAAINTWKAVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S/c26-17-18(20(32)19(17)31)30-4-3-11-2-1-10(5-13(11)9-30)8-27-23(34)21-28-22(33)16-14-6-12(25(35)36)7-15(14)37-24(16)29-21/h1-2,5,12,17-18H,3-4,6-9,26H2,(H,27,34)(H,35,36)(H,28,29,33).
What are the key properties of 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid?
10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid has a molecular weight of 521.56 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-(2-amino-3,4-dioxocyclobutyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylic acid is sourced from PubChem (CID 70298472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).