N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide

C30H35F3N4O2 — CID 70801109

About N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide

N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide (PubChem CID 70801109) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide
• PubChem CID: 70801109
• Molecular Formula: C30H35F3N4O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide
• SMILES: O=C(CCc1cccnc1)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
• InChI: InChI=1S/C30H35F3N4O2/c31-30(32,33)22-9-12-26-25(17-22)29-24(28(37-26)21-6-2-1-3-7-21)11-10-23(39-29)19-35-15-16-36-27(38)13-8-20-5-4-14-34-18-20/h1-6,9,12,14,17-18,21,23-24,28-29,35,37H,7-8,10-11,13,15-16,19H2,(H,36,38)/t21?,23-,24+,28+,29+/m1/s1
• InChIKey: ULFKAKMZPQHSSK-NUAHCIIQSA-N
• XLogP: 5.20
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide?

The IUPAC name of N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide (CID 70801109) is N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide.

What is the SMILES notation for N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide?

The canonical SMILES for N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.

What is the InChIKey of N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide?

The InChIKey is ULFKAKMZPQHSSK-NUAHCIIQSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c31-30(32,33)22-9-12-26-25(17-22)29-24(28(37-26)21-6-2-1-3-7-21)11-10-23(39-29)19-35-15-16-36-27(38)13-8-20-5-4-14-34-18-20/h1-6,9,12,14,17-18,21,23-24,28-29,35,37H,7-8,10-11,13,15-16,19H2,(H,36,38)/t21?,23-,24+,28+,29+/m1/s1.

What are the key properties of N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide?

N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide has a molecular weight of 540.63 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 70801109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).