[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid

C25H33N3O4 — CID 67249290

IUPAC[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c2c(c3cc(C(=O)N4CCC[C@H](NC(=O)O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H33N3O4/c1-27-22-6-4-17(16-8-11-32-12-9-16)13-20(22)21-14-18(5-7-23(21)27)24(29)28-10-2-3-19(15-28)26-25(30)31/h5,7,14,16-17,19,26H,2-4,6,8-13,15H2,1H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyRMIUUOIFAFRSCN-NNBQYGFHSA-N
MW439.56 g/mol
LogP3.58
Rot. Bonds3

About [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid

[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 67249290) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID67249290
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c2c(c3cc(C(=O)N4CCC[C@H](NC(=O)O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H33N3O4/c1-27-22-6-4-17(16-8-11-32-12-9-16)13-20(22)21-14-18(5-7-23(21)27)24(29)28-10-2-3-19(15-28)26-25(30)31/h5,7,14,16-17,19,26H,2-4,6,8-13,15H2,1H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyRMIUUOIFAFRSCN-NNBQYGFHSA-N
XLogP3.58
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 25195676
[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 67249815
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
(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-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 25195564
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
(3S)-N-ethyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195780
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
N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196550
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196664

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid (CID 67249290) is [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid is Cn1c2c(c3cc(C(=O)N4CCC[C@H](NC(=O)O)C4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is RMIUUOIFAFRSCN-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-27-22-6-4-17(16-8-11-32-12-9-16)13-20(22)21-14-18(5-7-23(21)27)24(29)28-10-2-3-19(15-28)26-25(30)31/h5,7,14,16-17,19,26H,2-4,6,8-13,15H2,1H3,(H,30,31)/t17?,19-/m0/s1.
What are the key properties of [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid?
[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 439.56 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).