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

C31H30N6O4 — CID 58686016

IUPAC6-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
SMILESCc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CCC3)ncn1
InChIInChI=1S/C31H30N6O4/c1-17-4-8-22-20(11-17)7-9-23(22)36-31(41)25-13-24(34-16-35-25)30(40)33-14-18-5-6-19-3-2-10-37(15-21(19)12-18)27-26(32)28(38)29(27)39/h4-6,8,11-13,16,23H,2-3,7,9-10,14-15,32H2,1H3,(H,33,40)(H,36,41)/t23-/m0/s1
InChIKeyXSILAFOFVNWCJW-QHCPKHFHSA-N
MW550.62 g/mol
LogP2.26
Rot. Bonds6

About 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

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 (PubChem CID 58686016) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID58686016
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name6-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
SMILESCc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CCC3)ncn1
InChIInChI=1S/C31H30N6O4/c1-17-4-8-22-20(11-17)7-9-23(22)36-31(41)25-13-24(34-16-35-25)30(40)33-14-18-5-6-19-3-2-10-37(15-21(19)12-18)27-26(32)28(38)29(27)39/h4-6,8,11-13,16,23H,2-3,7,9-10,14-15,32H2,1H3,(H,33,40)(H,36,41)/t23-/m0/s1
InChIKeyXSILAFOFVNWCJW-QHCPKHFHSA-N
XLogP2.26
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CCC3)ncn1.
What is the InChIKey of 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?
The InChIKey is XSILAFOFVNWCJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-17-4-8-22-20(11-17)7-9-23(22)36-31(41)25-13-24(34-16-35-25)30(40)33-14-18-5-6-19-3-2-10-37(15-21(19)12-18)27-26(32)28(38)29(27)39/h4-6,8,11-13,16,23H,2-3,7,9-10,14-15,32H2,1H3,(H,33,40)(H,36,41)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.62 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58686016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).