3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile

C29H36N8O2 — CID 134163912

IUPAC3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCN(C(=O)CC#N)CC2)c2nc(NCC4CC4)ncc32)CC1
InChIInChI=1S/C29H36N8O2/c1-34-12-14-35(15-13-34)19-21-4-5-23-24(16-21)28(39)37(22-7-10-36(11-8-22)26(38)6-9-30)27-25(23)18-32-29(33-27)31-17-20-2-3-20/h4-5,16,18,20,22H,2-3,6-8,10-15,17,19H2,1H3,(H,31,32,33)
InChIKeyKSDHUOTXRUCADR-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.59
Rot. Bonds7

About 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 134163912) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID134163912
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCN(C(=O)CC#N)CC2)c2nc(NCC4CC4)ncc32)CC1
InChIInChI=1S/C29H36N8O2/c1-34-12-14-35(15-13-34)19-21-4-5-23-24(16-21)28(39)37(22-7-10-36(11-8-22)26(38)6-9-30)27-25(23)18-32-29(33-27)31-17-20-2-3-20/h4-5,16,18,20,22H,2-3,6-8,10-15,17,19H2,1H3,(H,31,32,33)
InChIKeyKSDHUOTXRUCADR-UHFFFAOYSA-N
XLogP2.59
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 134163912) is 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile is CN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCN(C(=O)CC#N)CC2)c2nc(NCC4CC4)ncc32)CC1.
What is the InChIKey of 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is KSDHUOTXRUCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-34-12-14-35(15-13-34)19-21-4-5-23-24(16-21)28(39)37(22-7-10-36(11-8-22)26(38)6-9-30)27-25(23)18-32-29(33-27)31-17-20-2-3-20/h4-5,16,18,20,22H,2-3,6-8,10-15,17,19H2,1H3,(H,31,32,33).
What are the key properties of 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 528.66 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 134163912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).