(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione

C20H29NO2 — CID 134836060

IUPAC(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione
SMILESC[C@@H]1CCCC(C[C@@H]2CC(=O)[C@H]3CC(=O)[C@H]4CCCC[C@@H]4[C@@H]23)=N1
InChIInChI=1S/C20H29NO2/c1-12-5-4-6-14(21-12)9-13-10-18(22)17-11-19(23)15-7-2-3-8-16(15)20(13)17/h12-13,15-17,20H,2-11H2,1H3/t12-,13-,15+,16+,17-,20-/m1/s1
InChIKeyNETNRVBCYUYDPY-XMWPBWIQSA-N
MW315.46 g/mol
LogP3.99
Rot. Bonds2

About (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione

(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione (PubChem CID 134836060) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione.

Molecular Properties

Compound Name(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione
PubChem CID134836060
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione
SMILESC[C@@H]1CCCC(C[C@@H]2CC(=O)[C@H]3CC(=O)[C@H]4CCCC[C@@H]4[C@@H]23)=N1
InChIInChI=1S/C20H29NO2/c1-12-5-4-6-14(21-12)9-13-10-18(22)17-11-19(23)15-7-2-3-8-16(15)20(13)17/h12-13,15-17,20H,2-11H2,1H3/t12-,13-,15+,16+,17-,20-/m1/s1
InChIKeyNETNRVBCYUYDPY-XMWPBWIQSA-N
XLogP3.99
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione?
The IUPAC name of (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione (CID 134836060) is (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione.
What is the SMILES notation for (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione?
The canonical SMILES for (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione is C[C@@H]1CCCC(C[C@@H]2CC(=O)[C@H]3CC(=O)[C@H]4CCCC[C@@H]4[C@@H]23)=N1.
What is the InChIKey of (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione?
The InChIKey is NETNRVBCYUYDPY-XMWPBWIQSA-N. The full InChI is InChI=1S/C20H29NO2/c1-12-5-4-6-14(21-12)9-13-10-18(22)17-11-19(23)15-7-2-3-8-16(15)20(13)17/h12-13,15-17,20H,2-11H2,1H3/t12-,13-,15+,16+,17-,20-/m1/s1.
What are the key properties of (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione?
(1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione has a molecular weight of 315.46 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aS,9aR,9bR)-1-[[(2R)-2-methyl-2,3,4,5-tetrahydropyridin-6-yl]methyl]-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,5-dione is sourced from PubChem (CID 134836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).