N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H26N6O4S — CID 72547856

IUPACN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CNC5=O)c3c2C1
InChIInChI=1S/C23H26N6O4S/c1-34(32,33)9-3-8-24-22(30)13-6-7-18-15(10-13)19-20(26-12-27-21(19)29-18)28-17-5-2-4-14-16(17)11-25-23(14)31/h2,4-5,12-13H,3,6-11H2,1H3,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyWBCJYKPJFIAKSR-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.60
Rot. Bonds7

About N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 72547856) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID72547856
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CNC5=O)c3c2C1
InChIInChI=1S/C23H26N6O4S/c1-34(32,33)9-3-8-24-22(30)13-6-7-18-15(10-13)19-20(26-12-27-21(19)29-18)28-17-5-2-4-14-16(17)11-25-23(14)31/h2,4-5,12-13H,3,6-11H2,1H3,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyWBCJYKPJFIAKSR-UHFFFAOYSA-N
XLogP1.60
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 72547856) is N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CNC5=O)c3c2C1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is WBCJYKPJFIAKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-34(32,33)9-3-8-24-22(30)13-6-7-18-15(10-13)19-20(26-12-27-21(19)29-18)28-17-5-2-4-14-16(17)11-25-23(14)31/h2,4-5,12-13H,3,6-11H2,1H3,(H,24,30)(H,25,31)(H2,26,27,28,29).
What are the key properties of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 72547856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).