(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane

C45H72Cl2N6O2 — CID 157266073

IUPAC(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CCCN3CC2Cc2ccc(Cl)cc2)CC1.Clc1ccc(CC2CN3CCC[C@H]3CN2C2CCNCC2)cc1
InChIInChI=1S/C24H36ClN3O2.C19H28ClN3.2CH4/c1-24(2,3)30-23(29)26-13-10-20(11-14-26)28-17-21-5-4-12-27(21)16-22(28)15-18-6-8-19(25)9-7-18;20-16-5-3-15(4-6-16)12-19-13-22-11-1-2-18(22)14-23(19)17-7-9-21-10-8-17;;/h6-9,20-22H,4-5,10-17H2,1-3H3;3-6,17-19,21H,1-2,7-14H2;2*1H4/t21-,22?;18-,19?;;/m00../s1
InChIKeyAXZXJPOOGRFBCN-AVHHDHDLSA-N
MW800.02 g/mol
LogP8.49
Rot. Bonds6

About (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane

(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane (PubChem CID 157266073) has the molecular formula C45H72Cl2N6O2 and a molecular weight of 800.02 g/mol. Its IUPAC name is (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane.

Molecular Properties

Compound Name(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
PubChem CID157266073
Molecular FormulaC45H72Cl2N6O2
Molecular Weight800.02 g/mol
Exact Mass798.51
IUPAC Name(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CCCN3CC2Cc2ccc(Cl)cc2)CC1.Clc1ccc(CC2CN3CCC[C@H]3CN2C2CCNCC2)cc1
InChIInChI=1S/C24H36ClN3O2.C19H28ClN3.2CH4/c1-24(2,3)30-23(29)26-13-10-20(11-14-26)28-17-21-5-4-12-27(21)16-22(28)15-18-6-8-19(25)9-7-18;20-16-5-3-15(4-6-16)12-19-13-22-11-1-2-18(22)14-23(19)17-7-9-21-10-8-17;;/h6-9,20-22H,4-5,10-17H2,1-3H3;3-6,17-19,21H,1-2,7-14H2;2*1H4/t21-,22?;18-,19?;;/m00../s1
InChIKeyAXZXJPOOGRFBCN-AVHHDHDLSA-N
XLogP8.49
TPSA54.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
[5-[(4-chlorophenyl)methyl]-1-methyl-4-piperidin-4-ylpiperazin-2-yl]methanol
CID 126668161
CID 161010257
CID 161010257
(2S)-2,5-bis[(4-chlorophenyl)methyl]-1-methylsulfonyl-4-piperidin-4-ylpiperazine
CID 126670146
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 175938419
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 137397470
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665

Frequently Asked Questions

What is the IUPAC name of (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane?
The IUPAC name of (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane (CID 157266073) is (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane.
What is the SMILES notation for (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane?
The canonical SMILES for (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CCCN3CC2Cc2ccc(Cl)cc2)CC1.Clc1ccc(CC2CN3CCC[C@H]3CN2C2CCNCC2)cc1.
What is the InChIKey of (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane?
The InChIKey is AXZXJPOOGRFBCN-AVHHDHDLSA-N. The full InChI is InChI=1S/C24H36ClN3O2.C19H28ClN3.2CH4/c1-24(2,3)30-23(29)26-13-10-20(11-14-26)28-17-21-5-4-12-27(21)16-22(28)15-18-6-8-19(25)9-7-18;20-16-5-3-15(4-6-16)12-19-13-22-11-1-2-18(22)14-23(19)17-7-9-21-10-8-17;;/h6-9,20-22H,4-5,10-17H2,1-3H3;3-6,17-19,21H,1-2,7-14H2;2*1H4/t21-,22?;18-,19?;;/m00../s1.
What are the key properties of (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane?
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane has a molecular weight of 800.02 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 157266073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).