(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C33H44N4O4 — CID 166637154

IUPAC(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(-c3cccnc3)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)O[C@](C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C33H44N4O4/c1-19-16-20(2)35-31(38)26(19)18-37-15-13-25-27(32(37)39)21(3)29-30(28(25)22-8-7-14-34-17-22)41-33(4,40-29)23-9-11-24(12-10-23)36(5)6/h7-8,14,17,19-20,23-24,26H,9-13,15-16,18H2,1-6H3,(H,35,38)/t19?,20?,23?,24?,26?,33-/m1/s1
InChIKeyIJSRJNIPQDSBMM-QFMHIFTKSA-N
MW560.74 g/mol
LogP4.82
Rot. Bonds5

About (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 166637154) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID166637154
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC Name(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(-c3cccnc3)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)O[C@](C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C33H44N4O4/c1-19-16-20(2)35-31(38)26(19)18-37-15-13-25-27(32(37)39)21(3)29-30(28(25)22-8-7-14-34-17-22)41-33(4,40-29)23-9-11-24(12-10-23)36(5)6/h7-8,14,17,19-20,23-24,26H,9-13,15-16,18H2,1-6H3,(H,35,38)/t19?,20?,23?,24?,26?,33-/m1/s1
InChIKeyIJSRJNIPQDSBMM-QFMHIFTKSA-N
XLogP4.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 166637154) is (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1c2c(c(-c3cccnc3)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)O[C@](C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is IJSRJNIPQDSBMM-QFMHIFTKSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-19-16-20(2)35-31(38)26(19)18-37-15-13-25-27(32(37)39)21(3)29-30(28(25)22-8-7-14-34-17-22)41-33(4,40-29)23-9-11-24(12-10-23)36(5)6/h7-8,14,17,19-20,23-24,26H,9-13,15-16,18H2,1-6H3,(H,35,38)/t19?,20?,23?,24?,26?,33-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 560.74 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-pyridin-3-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 166637154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).