1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

C21H40N4 — CID 170142758

IUPAC1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(CCC(C)(C)N1CCC2CCNCC21)N1CC2CCNCC2C1
InChIInChI=1S/C21H40N4/c1-16(24-14-18-6-10-22-12-19(18)15-24)4-8-21(2,3)25-11-7-17-5-9-23-13-20(17)25/h16-20,22-23H,4-15H2,1-3H3
InChIKeyQQBITXWPIOHFBS-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.16
Rot. Bonds5

About 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (PubChem CID 170142758) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
PubChem CID170142758
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESCC(CCC(C)(C)N1CCC2CCNCC21)N1CC2CCNCC2C1
InChIInChI=1S/C21H40N4/c1-16(24-14-18-6-10-22-12-19(18)15-24)4-8-21(2,3)25-11-7-17-5-9-23-13-20(17)25/h16-20,22-23H,4-15H2,1-3H3
InChIKeyQQBITXWPIOHFBS-UHFFFAOYSA-N
XLogP2.16
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130577937
acetic acid;1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 126534781
4-(1-butan-2-ylpyrrolidin-3-yl)piperidine;ethane
CID 170578445
6-(2,2-dimethylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-2,6-naphthyridine;ethane
CID 166478789
5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211566
1-butan-2-yl-2-cyclohexylpiperazine
CID 79444200
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
6-(1-butan-2-ylazepan-3-yl)-1-ethyl-1,4-diazepane
CID 126747998
3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
CID 175558595
2-cyclopropyl-1-(3-methylbutyl)piperazine
CID 64833359
(3aS,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 89279389
(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 26742764

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The IUPAC name of 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (CID 170142758) is 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is CC(CCC(C)(C)N1CCC2CCNCC21)N1CC2CCNCC2C1.
What is the InChIKey of 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The InChIKey is QQBITXWPIOHFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-16(24-14-18-6-10-22-12-19(18)15-24)4-8-21(2,3)25-11-7-17-5-9-23-13-20(17)25/h16-20,22-23H,4-15H2,1-3H3.
What are the key properties of 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine has a molecular weight of 348.58 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2-methylhexan-2-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 170142758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).