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

C24H23N5O4S — CID 163669104

IUPACN-[[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
SMILESNC1=C(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCC6)cc3C2)C(O)C1=O
InChIInChI=1S/C24H23N5O4S/c25-17-18(20(31)19(17)30)29-7-6-12-5-4-11(8-13(12)10-29)9-26-23(33)21-27-22(32)16-14-2-1-3-15(14)34-24(16)28-21/h4-5,8,20,31H,1-3,6-7,9-10,25H2,(H,26,33)(H,27,28,32)
InChIKeyJAZAWRAZFQIWRA-UHFFFAOYSA-N
MW477.55 g/mol
LogP0.88
Rot. Bonds4

About 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

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 (PubChem CID 163669104) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID163669104
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-[[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
SMILESNC1=C(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCC6)cc3C2)C(O)C1=O
InChIInChI=1S/C24H23N5O4S/c25-17-18(20(31)19(17)30)29-7-6-12-5-4-11(8-13(12)10-29)9-26-23(33)21-27-22(32)16-14-2-1-3-15(14)34-24(16)28-21/h4-5,8,20,31H,1-3,6-7,9-10,25H2,(H,26,33)(H,27,28,32)
InChIKeyJAZAWRAZFQIWRA-UHFFFAOYSA-N
XLogP0.88
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379461
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
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379266
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
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=C(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCC6)cc3C2)C(O)C1=O.
What is the InChIKey of 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?
The InChIKey is JAZAWRAZFQIWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c25-17-18(20(31)19(17)30)29-7-6-12-5-4-11(8-13(12)10-29)9-26-23(33)21-27-22(32)16-14-2-1-3-15(14)34-24(16)28-21/h4-5,8,20,31H,1-3,6-7,9-10,25H2,(H,26,33)(H,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 477.55 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163669104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).