[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen

C27H39N3O2 — CID 158562900

IUPAC[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)N[C@@H]2CCCC[C@H]2n2cccc23)ccc1C(C)(C)C.[H][H]
InChIInChI=1S/C27H37N3O2.H2/c1-26(2,3)20-12-11-19(18-23(20)32-4)25(31)29-16-13-27(14-17-29)24-10-7-15-30(24)22-9-6-5-8-21(22)28-27;/h7,10-12,15,18,21-22,28H,5-6,8-9,13-14,16-17H2,1-4H3;1H/t21-,22-;/m1./s1
InChIKeyHRCKXLCRIWGLOU-HLUKFBSCSA-N
MW437.63 g/mol
LogP5.26
Rot. Bonds2

About [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen

[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen (PubChem CID 158562900) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen
PubChem CID158562900
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)N[C@@H]2CCCC[C@H]2n2cccc23)ccc1C(C)(C)C.[H][H]
InChIInChI=1S/C27H37N3O2.H2/c1-26(2,3)20-12-11-19(18-23(20)32-4)25(31)29-16-13-27(14-17-29)24-10-7-15-30(24)22-9-6-5-8-21(22)28-27;/h7,10-12,15,18,21-22,28H,5-6,8-9,13-14,16-17H2,1-4H3;1H/t21-,22-;/m1./s1
InChIKeyHRCKXLCRIWGLOU-HLUKFBSCSA-N
XLogP5.26
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen with MolForge

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Related Compounds

[(5aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;molecular hydrogen
CID 157109760
[(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 157219413
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
CID 58551692
(3-methoxy-4-propan-2-yloxyphenyl)-[(3S)-3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
CID 159384303
(7-methylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53025842
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550908
2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
CID 89088404
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155022118
CID 152894287
CID 152894287

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen?
The IUPAC name of [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen (CID 158562900) is [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen.
What is the SMILES notation for [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen?
The canonical SMILES for [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)N[C@@H]2CCCC[C@H]2n2cccc23)ccc1C(C)(C)C.[H][H].
What is the InChIKey of [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen?
The InChIKey is HRCKXLCRIWGLOU-HLUKFBSCSA-N. The full InChI is InChI=1S/C27H37N3O2.H2/c1-26(2,3)20-12-11-19(18-23(20)32-4)25(31)29-16-13-27(14-17-29)24-10-7-15-30(24)22-9-6-5-8-21(22)28-27;/h7,10-12,15,18,21-22,28H,5-6,8-9,13-14,16-17H2,1-4H3;1H/t21-,22-;/m1./s1.
What are the key properties of [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen?
[(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen has a molecular weight of 437.63 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aR)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;molecular hydrogen is sourced from PubChem (CID 158562900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).