tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C49H65N3O7 — CID 158950580

IUPACtert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCn1c2c(c3cc(C(=O)N4CCCC(CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C30H42N2O4.C19H23NO3/c1-30(2,3)36-28(33)16-20-6-5-13-32(19-20)29(34)23-8-10-27-25(18-23)24-17-22(7-9-26(24)31(27)4)21-11-14-35-15-12-21;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,18,20-22H,5-7,9,11-17,19H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)
InChIKeyJLJIHGRQARMFLJ-UHFFFAOYSA-N
MW808.07 g/mol
LogP8.70
Rot. Bonds6

About tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 158950580) has the molecular formula C49H65N3O7 and a molecular weight of 808.07 g/mol. Its IUPAC name is tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID158950580
Molecular FormulaC49H65N3O7
Molecular Weight808.07 g/mol
Exact Mass807.48
IUPAC Nametert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCn1c2c(c3cc(C(=O)N4CCCC(CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C30H42N2O4.C19H23NO3/c1-30(2,3)36-28(33)16-20-6-5-13-32(19-20)29(34)23-8-10-27-25(18-23)24-17-22(7-9-26(24)31(27)4)21-11-14-35-15-12-21;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,18,20-22H,5-7,9,11-17,19H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)
InChIKeyJLJIHGRQARMFLJ-UHFFFAOYSA-N
XLogP8.70
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.07
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

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Related Compounds

[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 67249290
2-cyclopropyl-N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetamide
CID 25195783
tert-butyl N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamate;N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 159556903
N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 25195676
(3S)-N-ethyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195780
(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195562
prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 89200790
N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 159296235
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 161292285
(6R)-N-[(3S)-1-hydroxy-6-oxo-6-(propan-2-ylamino)hexan-3-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 143766341
N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 158950580) is tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is Cn1c2c(c3cc(C(=O)N4CCCC(CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is JLJIHGRQARMFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4.C19H23NO3/c1-30(2,3)36-28(33)16-20-6-5-13-32(19-20)29(34)23-8-10-27-25(18-23)24-17-22(7-9-26(24)31(27)4)21-11-14-35-15-12-21;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,18,20-22H,5-7,9,11-17,19H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22).
What are the key properties of tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 808.07 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 158950580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).