(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol

C29H39NO4 — CID 51666826

IUPAC(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
SMILESCOc1c2c(cc3c1[C@H](C[C@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2
InChIInChI=1S/C29H39NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22-23,31H,8-11,15-16H2,1-7H3/t22-,23-/m0/s1
InChIKeyXVPULKCGCVRRPV-GOTSBHOMSA-N
MW465.63 g/mol
LogP5.60
Rot. Bonds4

About (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol

(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol (PubChem CID 51666826) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
PubChem CID51666826
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
SMILESCOc1c2c(cc3c1[C@H](C[C@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2
InChIInChI=1S/C29H39NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22-23,31H,8-11,15-16H2,1-7H3/t22-,23-/m0/s1
InChIKeyXVPULKCGCVRRPV-GOTSBHOMSA-N
XLogP5.60
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(2R)-1,1,2,3,3,6-hexamethyl-2H-inden-5-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 40962551
(1R)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 25425907
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
(1S)-1-(1,3-benzodioxol-5-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 7078658
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703
(NE)-N-[1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methylbutan-2-ylidene]hydroxylamine
CID 40559067
3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
(NZ)-N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]hydroxylamine
CID 75365299
N-[1,1,1-trifluoro-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-ylidene]hydroxylamine
CID 3554281
N-[1-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-ylidene]hydroxylamine
CID 163062958

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The IUPAC name of (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol (CID 51666826) is (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol is COc1c2c(cc3c1[C@H](C[C@H](O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)N(C)CC3)OCO2.
What is the InChIKey of (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
The InChIKey is XVPULKCGCVRRPV-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H39NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22-23,31H,8-11,15-16H2,1-7H3/t22-,23-/m0/s1.
What are the key properties of (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol?
(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol has a molecular weight of 465.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol is sourced from PubChem (CID 51666826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).