N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide

C28H36N2O2 — CID 158316968

About N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide

N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide (PubChem CID 158316968) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 158316968
• Molecular Formula: C28H36N2O2
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.28
• IUPAC Name: N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
• SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCNC(=O)CCc1ccccc1)CCN2CC1CC1
• InChI: InChI=1S/C28H36N2O2/c1-20-26-17-23-10-11-24(31)18-25(23)28(20,14-16-30(26)19-22-7-8-22)13-15-29-27(32)12-9-21-5-3-2-4-6-21/h2-6,10-11,18,20,22,26,31H,7-9,12-17,19H2,1H3,(H,29,32)/t20-,26+,28+/m0/s1
• InChIKey: GOJKOJHKYLQQDO-TUDQOENJSA-N
• XLogP: 4.45
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide (CID 158316968) is N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCNC(=O)CCc1ccccc1)CCN2CC1CC1.

What is the InChIKey of N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide?

The InChIKey is GOJKOJHKYLQQDO-TUDQOENJSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-20-26-17-23-10-11-24(31)18-25(23)28(20,14-16-30(26)19-22-7-8-22)13-15-29-27(32)12-9-21-5-3-2-4-6-21/h2-6,10-11,18,20,22,26,31H,7-9,12-17,19H2,1H3,(H,29,32)/t20-,26+,28+/m0/s1.

What are the key properties of N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide?

N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide has a molecular weight of 432.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 158316968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).