(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane

C50H100N8 — CID 159107115

IUPAC(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)N1CCC[C@@]2(C)CN(C)C[C@@]12C.CC(C)N1CC[C@@]2(C)CCN(C)[C@@]2(C)C1.CC(C)N1C[C@@]2(C)CN(C)C[C@@]12C.CC1C[C@]2(C)CCN(C(C)C)C[C@]2(C)N1
InChIInChI=1S/3C13H26N2.C11H22N2/c1-11(2)15-9-7-12(3)6-8-14(5)13(12,4)10-15;1-10(2)15-7-6-12(4)8-11(3)14-13(12,5)9-15;1-11(2)15-8-6-7-12(3)9-14(5)10-13(12,15)4;1-9(2)13-7-10(3)6-12(5)8-11(10,13)4/h11H,6-10H2,1-5H3;10-11,14H,6-9H2,1-5H3;11H,6-10H2,1-5H3;9H,6-8H2,1-5H3/t12-,13+;11?,12-,13-;12-,13+;10-,11-/m1001/s1
InChIKeyKEAHHFCSRXMMON-SECPFMLLSA-N
MW813.41 g/mol
LogP8.07
Rot. Bonds4

About (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane

(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 159107115) has the molecular formula C50H100N8 and a molecular weight of 813.41 g/mol. Its IUPAC name is (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane
PubChem CID159107115
Molecular FormulaC50H100N8
Molecular Weight813.41 g/mol
Exact Mass812.81
IUPAC Name(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)N1CCC[C@@]2(C)CN(C)C[C@@]12C.CC(C)N1CC[C@@]2(C)CCN(C)[C@@]2(C)C1.CC(C)N1C[C@@]2(C)CN(C)C[C@@]12C.CC1C[C@]2(C)CCN(C(C)C)C[C@]2(C)N1
InChIInChI=1S/3C13H26N2.C11H22N2/c1-11(2)15-9-7-12(3)6-8-14(5)13(12,4)10-15;1-10(2)15-7-6-12(4)8-11(3)14-13(12,5)9-15;1-11(2)15-8-6-7-12(3)9-14(5)10-13(12,15)4;1-9(2)13-7-10(3)6-12(5)8-11(10,13)4/h11H,6-10H2,1-5H3;10-11,14H,6-9H2,1-5H3;11H,6-10H2,1-5H3;9H,6-8H2,1-5H3/t12-,13+;11?,12-,13-;12-,13+;10-,11-/m1001/s1
InChIKeyKEAHHFCSRXMMON-SECPFMLLSA-N
XLogP8.07
TPSA34.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.41
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane with MolForge

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Related Compounds

2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane
CID 157444226

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane (CID 159107115) is (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane is CC(C)N1CCC[C@@]2(C)CN(C)C[C@@]12C.CC(C)N1CC[C@@]2(C)CCN(C)[C@@]2(C)C1.CC(C)N1C[C@@]2(C)CN(C)C[C@@]12C.CC1C[C@]2(C)CCN(C(C)C)C[C@]2(C)N1.
What is the InChIKey of (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is KEAHHFCSRXMMON-SECPFMLLSA-N. The full InChI is InChI=1S/3C13H26N2.C11H22N2/c1-11(2)15-9-7-12(3)6-8-14(5)13(12,4)10-15;1-10(2)15-7-6-12(4)8-11(3)14-13(12,5)9-15;1-11(2)15-8-6-7-12(3)9-14(5)10-13(12,15)4;1-9(2)13-7-10(3)6-12(5)8-11(10,13)4/h11H,6-10H2,1-5H3;10-11,14H,6-9H2,1-5H3;11H,6-10H2,1-5H3;9H,6-8H2,1-5H3/t12-,13+;11?,12-,13-;12-,13+;10-,11-/m1001/s1.
What are the key properties of (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane?
(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 813.41 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 159107115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).