(9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C23H35N3O — CID 140641080

About (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 140641080) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• PubChem CID: 140641080
• Molecular Formula: C23H35N3O
• Molecular Weight: 369.55 g/mol
• Exact Mass: 369.28
• IUPAC Name: (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• SMILES: CC12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NCC1CCNCC1
• InChI: InChI=1S/C23H35N3O/c1-23-8-11-26(15-17-2-3-17)21(12-18-4-5-19(27)13-20(18)23)22(23)25-14-16-6-9-24-10-7-16/h4-5,13,16-17,21-22,24-25,27H,2-3,6-12,14-15H2,1H3/t21-,22-,23?/m1/s1
• InChIKey: LDHOPIZYEMVABY-WELAQSEPSA-N
• XLogP: 2.65
• TPSA: 47.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The IUPAC name of (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 140641080) is (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

What is the SMILES notation for (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The canonical SMILES for (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CC12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@H]2NCC1CCNCC1.

What is the InChIKey of (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The InChIKey is LDHOPIZYEMVABY-WELAQSEPSA-N. The full InChI is InChI=1S/C23H35N3O/c1-23-8-11-26(15-17-2-3-17)21(12-18-4-5-19(27)13-20(18)23)22(23)25-14-16-6-9-24-10-7-16/h4-5,13,16-17,21-22,24-25,27H,2-3,6-12,14-15H2,1H3/t21-,22-,23?/m1/s1.

What are the key properties of (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

(9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 369.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 140641080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).