2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine

C35H69N5 — CID 159554690

IUPAC2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(C)(C)N1CCC2CCCCC2C1.CC(C)(C)N1CCC2CCNC2C1.CC(C)(C)N1CCC2CNCC2C1
InChIInChI=1S/C13H25N.2C11H22N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-11(2,3)13-7-5-9-4-6-12-10(9)8-13;1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h11-12H,4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3
InChIKeyMFVKVPGFYRIHPS-UHFFFAOYSA-N
MW559.97 g/mol
LogP6.09
Rot. Bonds

About 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine

2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine (PubChem CID 159554690) has the molecular formula C35H69N5 and a molecular weight of 559.97 g/mol. Its IUPAC name is 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
PubChem CID159554690
Molecular FormulaC35H69N5
Molecular Weight559.97 g/mol
Exact Mass559.56
IUPAC Name2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(C)(C)N1CCC2CCCCC2C1.CC(C)(C)N1CCC2CCNC2C1.CC(C)(C)N1CCC2CNCC2C1
InChIInChI=1S/C13H25N.2C11H22N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-11(2,3)13-7-5-9-4-6-12-10(9)8-13;1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h11-12H,4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3
InChIKeyMFVKVPGFYRIHPS-UHFFFAOYSA-N
XLogP6.09
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

4-[2-[7-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-yl]-1-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-1,6-naphthyridine
CID 126748022
5-Tert-butyl-3-(6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-4-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 134228091
9,14-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888641
6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-Decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 140888651
9,14-Bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888829
6-Methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;2-methyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;1-methylpiperidine
CID 144686132
3-methyl-1-propan-2-ylpiperazine;bis(3-methyl-1-propan-2-ylpiperidine);3-methyl-1-propan-2-ylpyrrolidine;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;9-propan-2-yl-6,9-diazaspiro[4.5]decane;4-propan-2-yl-1,4-diazaspiro[5.5]undecane
CID 158042847
4-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-8-yl)-6-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
CID 169653972
2,11,14,23-Tetrazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosane
CID 173989010
2,6,14,18-Tetrazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosane
CID 173989011

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine?
The IUPAC name of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine (CID 159554690) is 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine is CC(C)(C)N1CCC2CCCCC2C1.CC(C)(C)N1CCC2CCNC2C1.CC(C)(C)N1CCC2CNCC2C1.
What is the InChIKey of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine?
The InChIKey is MFVKVPGFYRIHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.2C11H22N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-11(2,3)13-7-5-9-4-6-12-10(9)8-13;1-11(2,3)13-5-4-9-6-12-7-10(9)8-13/h11-12H,4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine?
2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine has a molecular weight of 559.97 g/mol, XLogP of 6.09, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;6-tert-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 159554690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).