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

C33H46N4O4 — CID 166637155

IUPAC(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(-c3cccn3C)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)O[C@](C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C33H46N4O4/c1-19-17-20(2)34-31(38)25(19)18-37-16-14-24-27(32(37)39)21(3)29-30(28(24)26-9-8-15-36(26)7)41-33(4,40-29)22-10-12-23(13-11-22)35(5)6/h8-9,15,19-20,22-23,25H,10-14,16-18H2,1-7H3,(H,34,38)/t19?,20?,22?,23?,25?,33-/m1/s1
InChIKeyXMZANYJVWKWREP-VAIMJPKVSA-N
MW562.76 g/mol
LogP4.77
Rot. Bonds5

About (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 166637155) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID166637155
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1c2c(c(-c3cccn3C)c3c1C(=O)N(CC1C(=O)NC(C)CC1C)CC3)O[C@](C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C33H46N4O4/c1-19-17-20(2)34-31(38)25(19)18-37-16-14-24-27(32(37)39)21(3)29-30(28(24)26-9-8-15-36(26)7)41-33(4,40-29)22-10-12-23(13-11-22)35(5)6/h8-9,15,19-20,22-23,25H,10-14,16-18H2,1-7H3,(H,34,38)/t19?,20?,22?,23?,25?,33-/m1/s1
InChIKeyXMZANYJVWKWREP-VAIMJPKVSA-N
XLogP4.77
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 166637155) is (2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2,4-dimethyl-9-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1c2c(c(-c3cccn3C)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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is XMZANYJVWKWREP-VAIMJPKVSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-19-17-20(2)34-31(38)25(19)18-37-16-14-24-27(32(37)39)21(3)29-30(28(24)26-9-8-15-36(26)7)41-33(4,40-29)22-10-12-23(13-11-22)35(5)6/h8-9,15,19-20,22-23,25H,10-14,16-18H2,1-7H3,(H,34,38)/t19?,20?,22?,23?,25?,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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 562.76 g/mol, XLogP of 4.77, 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-(1-methylpyrrol-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 166637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).