2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

C45H67N3O5 — CID 162837334

About 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (PubChem CID 162837334) has the molecular formula C45H67N3O5 and a molecular weight of 730.05 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• PubChem CID: 162837334
• Molecular Formula: C45H67N3O5
• Molecular Weight: 730.05 g/mol
• Exact Mass: 729.51
• IUPAC Name: 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• SMILES: CCCCc1oc(CCc2ccc(O)c(OC[C@H](NC3(C)CCCC3)c3cc4c([nH]3)CC3(CCCC3)[C@H]3CCC[C@H]3[C@@H]4CNC[C@H](C)O)c2)cc1CO
• InChI: InChI=1S/C45H67N3O5/c1-4-5-13-42-32(28-49)23-33(53-42)16-14-31-15-17-41(51)43(22-31)52-29-40(48-44(3)18-6-7-19-44)38-24-35-36(27-46-26-30(2)50)34-11-10-12-37(34)45(20-8-9-21-45)25-39(35)47-38/h15,17,22-24,30,34,36-37,40,46-51H,4-14,16,18-21,25-29H2,1-3H3/t30-,34-,36-,37-,40-/m0/s1
• InChIKey: QCFGYHIJCXAUJU-XGHBRRQRSA-N
• XLogP: 8.56
• TPSA: 122.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The IUPAC name of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (CID 162837334) is 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

What is the SMILES notation for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The canonical SMILES for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is CCCCc1oc(CCc2ccc(O)c(OC[C@H](NC3(C)CCCC3)c3cc4c([nH]3)CC3(CCCC3)[C@H]3CCC[C@H]3[C@@H]4CNC[C@H](C)O)c2)cc1CO.

What is the InChIKey of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The InChIKey is QCFGYHIJCXAUJU-XGHBRRQRSA-N. The full InChI is InChI=1S/C45H67N3O5/c1-4-5-13-42-32(28-49)23-33(53-42)16-14-31-15-17-41(51)43(22-31)52-29-40(48-44(3)18-6-7-19-44)38-24-35-36(27-46-26-30(2)50)34-11-10-12-37(34)45(20-8-9-21-45)25-39(35)47-38/h15,17,22-24,30,34,36-37,40,46-51H,4-14,16,18-21,25-29H2,1-3H3/t30-,34-,36-,37-,40-/m0/s1.

What are the key properties of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol has a molecular weight of 730.05 g/mol, XLogP of 8.56, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-[(1-methylcyclopentyl)amino]ethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is sourced from PubChem (CID 162837334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).