(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C45H54N4O5 — CID 6703750

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6703750) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6703750
• Molecular Formula: C45H54N4O5
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.41
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)O1
• InChI: InChI=1S/C45H54N4O5/c1-45(2,3)48-43(52)40-23-22-32-9-5-7-13-39(32)49(40)28-37-25-41(33-16-14-30(29-50)15-17-33)54-44(53-37)34-20-18-31(19-21-34)38-12-6-4-10-35(38)27-47-42(51)36-11-8-24-46-26-36/h4,6,8,10-12,14-21,24,26,32,37,39-41,44,50H,5,7,9,13,22-23,25,27-29H2,1-3H3,(H,47,51)(H,48,52)/t32-,37-,39-,40-,41+,44+/m1/s1
• InChIKey: VKCJORGQCYNZNV-PVDBFOJDSA-N
• XLogP: 7.65
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6703750) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)O1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is VKCJORGQCYNZNV-PVDBFOJDSA-N. The full InChI is InChI=1S/C45H54N4O5/c1-45(2,3)48-43(52)40-23-22-32-9-5-7-13-39(32)49(40)28-37-25-41(33-16-14-30(29-50)15-17-33)54-44(53-37)34-20-18-31(19-21-34)38-12-6-4-10-35(38)27-47-42(51)36-11-8-24-46-26-36/h4,6,8,10-12,14-21,24,26,32,37,39-41,44,50H,5,7,9,13,22-23,25,27-29H2,1-3H3,(H,47,51)(H,48,52)/t32-,37-,39-,40-,41+,44+/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 730.95 g/mol, XLogP of 7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6703750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).