6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C31H28N10O4 — CID 11541735

IUPAC6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1c(-c2nn[nH]n2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1
InChIInChI=1S/C31H28N10O4/c1-15-19-6-7-22(21(19)5-4-20(15)29-37-39-40-38-29)36-31(45)24-11-23(34-14-35-24)30(44)33-12-16-2-3-17-8-9-41(13-18(17)10-16)26-25(32)27(42)28(26)43/h2-5,10-11,14,22H,6-9,12-13,32H2,1H3,(H,33,44)(H,36,45)(H,37,38,39,40)/t22-/m0/s1
InChIKeyPVCOVQGBARSFIF-QFIPXVFZSA-N
MW604.63 g/mol
LogP1.05
Rot. Bonds7

About 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 11541735) has the molecular formula C31H28N10O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID11541735
Molecular FormulaC31H28N10O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1c(-c2nn[nH]n2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1
InChIInChI=1S/C31H28N10O4/c1-15-19-6-7-22(21(19)5-4-20(15)29-37-39-40-38-29)36-31(45)24-11-23(34-14-35-24)30(44)33-12-16-2-3-17-8-9-41(13-18(17)10-16)26-25(32)27(42)28(26)43/h2-5,10-11,14,22H,6-9,12-13,32H2,1H3,(H,33,44)(H,36,45)(H,37,38,39,40)/t22-/m0/s1
InChIKeyPVCOVQGBARSFIF-QFIPXVFZSA-N
XLogP1.05
TPSA201.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686176
4-N-[5-(2,3-dihydro-1H-tetrazol-5-yl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]pyrimidine-4,6-dicarboxamide
CID 143817820
6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686016
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686794
6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143272639
6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11591773
(1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686285
6-N-[[2-(2-amino-4-methylidene-3-oxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[4-methyl-5-(methyliminomethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143273047
(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686838
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11706684
6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686508
6-N-[(4-fluorophenyl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687132

Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 11541735) is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1c(-c2nn[nH]n2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)ncn1.
What is the InChIKey of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is PVCOVQGBARSFIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28N10O4/c1-15-19-6-7-22(21(19)5-4-20(15)29-37-39-40-38-29)36-31(45)24-11-23(34-14-35-24)30(44)33-12-16-2-3-17-8-9-41(13-18(17)10-16)26-25(32)27(42)28(26)43/h2-5,10-11,14,22H,6-9,12-13,32H2,1H3,(H,33,44)(H,36,45)(H,37,38,39,40)/t22-/m0/s1.
What are the key properties of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 604.63 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11541735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).