(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate

C31H52N4O4 — CID 161124344

IUPAC(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CC3CCCC[C@H]32)CC1.O=C1CC2CCCC[C@H]2N1C1CCNCC1
InChIInChI=1S/C18H30N2O3.C13H22N2O/c1-18(2,3)23-17(22)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-16(20)21;16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3;10-12,14H,1-9H2/t13?,15-;10?,12-/m11/s1
InChIKeyULJALSMNUSWMCE-NHFSWBFTSA-N
MW544.78 g/mol
LogP4.71
Rot. Bonds2

About (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate

(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate (PubChem CID 161124344) has the molecular formula C31H52N4O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
PubChem CID161124344
Molecular FormulaC31H52N4O4
Molecular Weight544.78 g/mol
Exact Mass544.40
IUPAC Name(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CC3CCCC[C@H]32)CC1.O=C1CC2CCCC[C@H]2N1C1CCNCC1
InChIInChI=1S/C18H30N2O3.C13H22N2O/c1-18(2,3)23-17(22)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-16(20)21;16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3;10-12,14H,1-9H2/t13?,15-;10?,12-/m11/s1
InChIKeyULJALSMNUSWMCE-NHFSWBFTSA-N
XLogP4.71
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate 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

tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
(3aR)-3-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidine-1-carboxylate
CID 157175126
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-(5-acetyl-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 126838287
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 4-[(4aR,8aS)-2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl]piperidine-1-carboxylate;tert-butyl 4-[[(1S,2R)-2-(aminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 160901783
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
CID 118887212
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205

Frequently Asked Questions

What is the IUPAC name of (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate (CID 161124344) is (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)CC3CCCC[C@H]32)CC1.O=C1CC2CCCC[C@H]2N1C1CCNCC1.
What is the InChIKey of (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate?
The InChIKey is ULJALSMNUSWMCE-NHFSWBFTSA-N. The full InChI is InChI=1S/C18H30N2O3.C13H22N2O/c1-18(2,3)23-17(22)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-16(20)21;16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h13-15H,4-12H2,1-3H3;10-12,14H,1-9H2/t13?,15-;10?,12-/m11/s1.
What are the key properties of (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate?
(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate has a molecular weight of 544.78 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 161124344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).