tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate

C38H48ClN3O6 — CID 166907170

IUPACtert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
SMILESCCC(CCCC1(C)Oc2c(C)c3c(c(Cl)c2O1)CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C3=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H48ClN3O6/c1-9-27(41-36(44)48-37(5,6)7)16-13-18-38(8)46-32-25(4)30-28(31(39)33(32)47-38)17-19-42(35(30)43)21-29-23(2)20-24(3)40-34(29)45-22-26-14-11-10-12-15-26/h10-12,14-15,20,27H,9,13,16-19,21-22H2,1-8H3,(H,41,44)
InChIKeyHHRNLMSBGRYBNT-UHFFFAOYSA-N
MW678.27 g/mol
LogP8.40
Rot. Bonds11

About tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate

tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate (PubChem CID 166907170) has the molecular formula C38H48ClN3O6 and a molecular weight of 678.27 g/mol. Its IUPAC name is tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
PubChem CID166907170
Molecular FormulaC38H48ClN3O6
Molecular Weight678.27 g/mol
Exact Mass677.32
IUPAC Nametert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
SMILESCCC(CCCC1(C)Oc2c(C)c3c(c(Cl)c2O1)CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C3=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H48ClN3O6/c1-9-27(41-36(44)48-37(5,6)7)16-13-18-38(8)46-32-25(4)30-28(31(39)33(32)47-38)17-19-42(35(30)43)21-29-23(2)20-24(3)40-34(29)45-22-26-14-11-10-12-15-26/h10-12,14-15,20,27H,9,13,16-19,21-22H2,1-8H3,(H,41,44)
InChIKeyHHRNLMSBGRYBNT-UHFFFAOYSA-N
XLogP8.40
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.27
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2,4-dimethyl-7,8-dihydro-3H-furo[2,3-g]isoquinolin-5-one
CID 175964050
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
CID 86723750
tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 159651493
3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
CID 118607612
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 86723705
4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid
CID 118607644
7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 118572060
7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118572054
2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid
CID 123695051
tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane
CID 145222653
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
CID 157081618
CID 157081618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate (CID 166907170) is tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate is CCC(CCCC1(C)Oc2c(C)c3c(c(Cl)c2O1)CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C3=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate?
The InChIKey is HHRNLMSBGRYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O6/c1-9-27(41-36(44)48-37(5,6)7)16-13-18-38(8)46-32-25(4)30-28(31(39)33(32)47-38)17-19-42(35(30)43)21-29-23(2)20-24(3)40-34(29)45-22-26-14-11-10-12-15-26/h10-12,14-15,20,27H,9,13,16-19,21-22H2,1-8H3,(H,41,44).
What are the key properties of tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate?
tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate has a molecular weight of 678.27 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate is sourced from PubChem (CID 166907170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).