(2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C38H46N6O6 — CID 177055564

About (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

(2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 177055564) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
• PubChem CID: 177055564
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
• SMILES: O=C(NCCCC(=O)N1CCC(OCCOc2ccc(COc3ccc4oc(-c5cccnc5)nc4c3)nc2)CC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
• InChI: InChI=1S/C38H46N6O6/c45-36(8-4-16-40-37(46)34-21-26-5-1-2-7-32(26)42-34)44-17-13-29(14-18-44)47-19-20-48-31-10-9-28(41-24-31)25-49-30-11-12-35-33(22-30)43-38(50-35)27-6-3-15-39-23-27/h3,6,9-12,15,22-24,26,29,32,34,42H,1-2,4-5,7-8,13-14,16-21,25H2,(H,40,46)/t26-,32-,34-/m0/s1
• InChIKey: HVHPLDNYBFXJQI-ZWASSQOXSA-N
• XLogP: 5.07
• TPSA: 140.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?

The IUPAC name of (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 177055564) is (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

What is the SMILES notation for (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?

The canonical SMILES for (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCCCC(=O)N1CCC(OCCOc2ccc(COc3ccc4oc(-c5cccnc5)nc4c3)nc2)CC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.

What is the InChIKey of (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?

The InChIKey is HVHPLDNYBFXJQI-ZWASSQOXSA-N. The full InChI is InChI=1S/C38H46N6O6/c45-36(8-4-16-40-37(46)34-21-26-5-1-2-7-32(26)42-34)44-17-13-29(14-18-44)47-19-20-48-31-10-9-28(41-24-31)25-49-30-11-12-35-33(22-30)43-38(50-35)27-6-3-15-39-23-27/h3,6,9-12,15,22-24,26,29,32,34,42H,1-2,4-5,7-8,13-14,16-21,25H2,(H,40,46)/t26-,32-,34-/m0/s1.

What are the key properties of (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?

(2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 682.82 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 177055564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).