1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C66H93N3O6 — CID 161122631

About 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 161122631) has the molecular formula C66H93N3O6 and a molecular weight of 1024.48 g/mol. Its IUPAC name is 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• PubChem CID: 161122631
• Molecular Formula: C66H93N3O6
• Molecular Weight: 1024.48 g/mol
• Exact Mass: 1023.71
• IUPAC Name: 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• SMILES: CC[C@@]12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C.CC[C@H]1C2Cc3ccc(O)cc3[C@@]1(CC)CCN2Cc1ccco1.CN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@]2(C)CCC(=O)CCC1CCCC1
• InChI: InChI=1S/C25H37NO2.C21H27NO2.C20H29NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18;1-3-18-20-12-15-7-8-16(23)13-19(15)21(18,4-2)9-10-22(20)14-17-6-5-11-24-17;1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3;5-8,11,13,18,20,23H,3-4,9-10,12,14H2,1-2H3;5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t23?,24-,25-;18-,20?,21-;17?,20-/m101/s1
• InChIKey: ULDNJXXMKWTRCB-ADIRAVJBSA-N
• XLogP: 12.95
• TPSA: 120.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.48
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The IUPAC name of 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 161122631) is 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

What is the SMILES notation for 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The canonical SMILES for 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CC[C@@]12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C.CC[C@H]1C2Cc3ccc(O)cc3[C@@]1(CC)CCN2Cc1ccco1.CN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@]2(C)CCC(=O)CCC1CCCC1.

What is the InChIKey of 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The InChIKey is ULDNJXXMKWTRCB-ADIRAVJBSA-N. The full InChI is InChI=1S/C25H37NO2.C21H27NO2.C20H29NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18;1-3-18-20-12-15-7-8-16(23)13-19(15)21(18,4-2)9-10-22(20)14-17-6-5-11-24-17;1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3;5-8,11,13,18,20,23H,3-4,9-10,12,14H2,1-2H3;5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t23?,24-,25-;18-,20?,21-;17?,20-/m101/s1.

What are the key properties of 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 1024.48 g/mol, XLogP of 12.95, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-5-[(1R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one;(1S,13R)-1,13-diethyl-10-(furan-2-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1R)-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 161122631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).