1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

C30H45N3O3 — CID 175636963

About 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (PubChem CID 175636963) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
• PubChem CID: 175636963
• Molecular Formula: C30H45N3O3
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.35
• IUPAC Name: 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
• SMILES: CCC[C@](O)(COCC)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4ncc5ccncc54)CC[C@@H]23)C1
• InChI: InChI=1S/C30H45N3O3/c1-4-12-30(35,20-36-5-2)16-21-6-7-24-22(15-21)10-13-29(3)25(24)8-9-26(29)28(34)19-33-27-18-31-14-11-23(27)17-32-33/h11,14,17-18,21-22,24-26,35H,4-10,12-13,15-16,19-20H2,1-3H3/t21-,22-,24-,25+,26-,29+,30-/m1/s1
• InChIKey: DODNQHHOLIBYFP-IIIFHWCBSA-N
• XLogP: 5.82
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?

The IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (CID 175636963) is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.

What is the SMILES notation for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?

The canonical SMILES for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is CCC[C@](O)(COCC)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4ncc5ccncc54)CC[C@@H]23)C1.

What is the InChIKey of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?

The InChIKey is DODNQHHOLIBYFP-IIIFHWCBSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-4-12-30(35,20-36-5-2)16-21-6-7-24-22(15-21)10-13-29(3)25(24)8-9-26(29)28(34)19-33-27-18-31-14-11-23(27)17-32-33/h11,14,17-18,21-22,24-26,35H,4-10,12-13,15-16,19-20H2,1-3H3/t21-,22-,24-,25+,26-,29+,30-/m1/s1.

What are the key properties of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone has a molecular weight of 495.71 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is sourced from PubChem (CID 175636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).