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

C44H62N4O5 — CID 6703718

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

(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6703718) has the molecular formula C44H62N4O5 and a molecular weight of 727.00 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6703718
• Molecular Formula: C44H62N4O5
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.47
• IUPAC Name: (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-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(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C44H62N4O5/c1-43(2,3)46-40(50)38-17-16-33-6-4-5-7-37(33)48(38)26-36-21-39(34-12-10-29(27-49)11-13-34)53-41(52-36)35-14-8-28(9-15-35)25-45-42(51)47-44-22-30-18-31(23-44)20-32(19-30)24-44/h8-15,30-33,36-39,41,49H,4-7,16-27H2,1-3H3,(H,46,50)(H2,45,47,51)/t30?,31?,32?,33-,36-,37-,38-,39+,41+,44?/m1/s1
• InChIKey: YSYRYGATBGVRHB-PFCMSOKFSA-N
• XLogP: 7.43
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6703718) is (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

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

The canonical SMILES for (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-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(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

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

The InChIKey is YSYRYGATBGVRHB-PFCMSOKFSA-N. The full InChI is InChI=1S/C44H62N4O5/c1-43(2,3)46-40(50)38-17-16-33-6-4-5-7-37(33)48(38)26-36-21-39(34-12-10-29(27-49)11-13-34)53-41(52-36)35-14-8-28(9-15-35)25-45-42(51)47-44-22-30-18-31(23-44)20-32(19-30)24-44/h8-15,30-33,36-39,41,49H,4-7,16-27H2,1-3H3,(H,46,50)(H2,45,47,51)/t30?,31?,32?,33-,36-,37-,38-,39+,41+,44?/m1/s1.

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

(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 727.00 g/mol, XLogP of 7.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6703718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).