3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one

C26H36N6O2 — CID 138514403

IUPAC3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCCC[C@@H](CCO)n1c(=O)c2cc(N3CCN(C)CC3)ccc2c2cnc(NCC3CC3)nc21
InChIInChI=1S/C26H36N6O2/c1-3-4-19(9-14-33)32-24-23(17-28-26(29-24)27-16-18-5-6-18)21-8-7-20(15-22(21)25(32)34)31-12-10-30(2)11-13-31/h7-8,15,17-19,33H,3-6,9-14,16H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyIDLFCNHYTOMBKQ-IBGZPJMESA-N
MW464.61 g/mol
LogP3.24
Rot. Bonds9

About 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one

3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 138514403) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
PubChem CID138514403
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCCC[C@@H](CCO)n1c(=O)c2cc(N3CCN(C)CC3)ccc2c2cnc(NCC3CC3)nc21
InChIInChI=1S/C26H36N6O2/c1-3-4-19(9-14-33)32-24-23(17-28-26(29-24)27-16-18-5-6-18)21-8-7-20(15-22(21)25(32)34)31-12-10-30(2)11-13-31/h7-8,15,17-19,33H,3-6,9-14,16H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyIDLFCNHYTOMBKQ-IBGZPJMESA-N
XLogP3.24
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504125
3-(2-cyclopropylethylamino)-5-(4-hydroxy-4-methylcyclohexyl)-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163843
3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 166723890
3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163804
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163839
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
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
[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504140
3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163831
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163980

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one (CID 138514403) is 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one is CCC[C@@H](CCO)n1c(=O)c2cc(N3CCN(C)CC3)ccc2c2cnc(NCC3CC3)nc21.
What is the InChIKey of 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is IDLFCNHYTOMBKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36N6O2/c1-3-4-19(9-14-33)32-24-23(17-28-26(29-24)27-16-18-5-6-18)21-8-7-20(15-22(21)25(32)34)31-12-10-30(2)11-13-31/h7-8,15,17-19,33H,3-6,9-14,16H2,1-2H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one?
3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 464.61 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-5-[(3S)-1-hydroxyhexan-3-yl]-8-(4-methylpiperazin-1-yl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 138514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).