N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

C27H43N3O5 — CID 45361556

About N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 45361556) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• PubChem CID: 45361556
• Molecular Formula: C27H43N3O5
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.32
• IUPAC Name: N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
• SMILES: COCCN(CCOC)C(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C27H43N3O5/c1-18(26(33)30(14-16-34-4)15-17-35-5)21-6-10-27(3)11-7-22(19(2)23(27)24(21)31)29-25(32)20-8-12-28-13-9-20/h8-9,12-13,18-19,21-24,31H,6-7,10-11,14-17H2,1-5H3,(H,29,32)/t18-,19+,21?,22-,23+,24-,27-/m0/s1
• InChIKey: FUAUSMDWWAWJJB-LJHFBYDZSA-N
• XLogP: 2.76
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 45361556) is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is COCCN(CCOC)C(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?

The InChIKey is FUAUSMDWWAWJJB-LJHFBYDZSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-18(26(33)30(14-16-34-4)15-17-35-5)21-6-10-27(3)11-7-22(19(2)23(27)24(21)31)29-25(32)20-8-12-28-13-9-20/h8-9,12-13,18-19,21-24,31H,6-7,10-11,14-17H2,1-5H3,(H,29,32)/t18-,19+,21?,22-,23+,24-,27-/m0/s1.

What are the key properties of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 45361556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).