N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

C29H45N3O5 — CID 95222736

About N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (PubChem CID 95222736) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
• PubChem CID: 95222736
• Molecular Formula: C29H45N3O5
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.34
• IUPAC Name: N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCCN4CCOCC4)[C@H](O)[C@H]3[C@@H]2C)cc1
• InChI: InChI=1S/C29H45N3O5/c1-19(27(34)30-13-14-32-15-17-37-18-16-32)23-9-11-29(3)12-10-24(20(2)25(29)26(23)33)31-28(35)21-5-7-22(36-4)8-6-21/h5-8,19-20,23-26,33H,9-18H2,1-4H3,(H,30,34)(H,31,35)/t19-,20+,23+,24-,25+,26-,29-/m0/s1
• InChIKey: OQFXPVHEPAYUFY-AZCBIJCDSA-N
• XLogP: 2.70
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (CID 95222736) is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCCN4CCOCC4)[C@H](O)[C@H]3[C@@H]2C)cc1.

What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The InChIKey is OQFXPVHEPAYUFY-AZCBIJCDSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-19(27(34)30-13-14-32-15-17-37-18-16-32)23-9-11-29(3)12-10-24(20(2)25(29)26(23)33)31-28(35)21-5-7-22(36-4)8-6-21/h5-8,19-20,23-26,33H,9-18H2,1-4H3,(H,30,34)(H,31,35)/t19-,20+,23+,24-,25+,26-,29-/m0/s1.

What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide has a molecular weight of 515.70 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 95222736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).