[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

C32H29N5O7 — CID 58686051

IUPAC[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1
InChIInChI=1S/C32H29N5O7/c1-43-26(38)12-17-3-6-22-20(10-17)5-7-23(22)36-31(41)24-13-25(35-16-34-24)32(42)44-15-18-2-4-19-8-9-37(14-21(19)11-18)28-27(33)29(39)30(28)40/h2-4,6,10-11,13,16,23H,5,7-9,12,14-15,33H2,1H3,(H,36,41)/t23-/m0/s1
InChIKeyMTAGAECIVGYXBI-QHCPKHFHSA-N
MW595.61 g/mol
LogP1.71
Rot. Bonds8

About [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 58686051) has the molecular formula C32H29N5O7 and a molecular weight of 595.61 g/mol. Its IUPAC name is [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID58686051
Molecular FormulaC32H29N5O7
Molecular Weight595.61 g/mol
Exact Mass595.21
IUPAC Name[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1
InChIInChI=1S/C32H29N5O7/c1-43-26(38)12-17-3-6-22-20(10-17)5-7-23(22)36-31(41)24-13-25(35-16-34-24)32(42)44-15-18-2-4-19-8-9-37(14-21(19)11-18)28-27(33)29(39)30(28)40/h2-4,6,10-11,13,16,23H,5,7-9,12,14-15,33H2,1H3,(H,36,41)/t23-/m0/s1
InChIKeyMTAGAECIVGYXBI-QHCPKHFHSA-N
XLogP1.71
TPSA170.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925
1-{Carboxymethyl-[6-(4-fluoro-3-methyl-benzylcarbamoyl)-pyrimidin-4-ylmethyl]-amino}-4-methyl-indan-5-carboxylic acid
CID 25004605
(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686107
methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686112
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686119
methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686139
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686158
methyl (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58686196
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686197
ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 58686291
(1R,2R)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686302

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (CID 58686051) is [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)OCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1.
What is the InChIKey of [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is MTAGAECIVGYXBI-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H29N5O7/c1-43-26(38)12-17-3-6-22-20(10-17)5-7-23(22)36-31(41)24-13-25(35-16-34-24)32(42)44-15-18-2-4-19-8-9-37(14-21(19)11-18)28-27(33)29(39)30(28)40/h2-4,6,10-11,13,16,23H,5,7-9,12,14-15,33H2,1H3,(H,36,41)/t23-/m0/s1.
What are the key properties of [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 595.61 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl 6-[[(1S)-5-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58686051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).