N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

C30H41N3O4 — CID 45361395

IUPACN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@]3(C)CCC([C@H](C)C(=O)N(C)Cc4cccnc4)[C@H](O)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C30H41N3O4/c1-19(29(36)33(4)18-21-7-6-16-31-17-21)24-12-14-30(3)15-13-25(20(2)26(30)27(24)34)32-28(35)22-8-10-23(37-5)11-9-22/h6-11,16-17,19-20,24-27,34H,12-15,18H2,1-5H3,(H,32,35)/t19-,20+,24?,25-,26+,27-,30-/m0/s1
InChIKeyYCINFIOUVVEARX-SUVLORIJSA-N
MW507.68 g/mol
LogP4.31
Rot. Bonds7

About N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (PubChem CID 45361395) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
PubChem CID45361395
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@]3(C)CCC([C@H](C)C(=O)N(C)Cc4cccnc4)[C@H](O)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C30H41N3O4/c1-19(29(36)33(4)18-21-7-6-16-31-17-21)24-12-14-30(3)15-13-25(20(2)26(30)27(24)34)32-28(35)22-8-10-23(37-5)11-9-22/h6-11,16-17,19-20,24-27,34H,12-15,18H2,1-5H3,(H,32,35)/t19-,20+,24?,25-,26+,27-,30-/m0/s1
InChIKeyYCINFIOUVVEARX-SUVLORIJSA-N
XLogP4.31
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-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,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (CID 45361395) is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-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,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-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,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-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)CCC([C@H](C)C(=O)N(C)Cc4cccnc4)[C@H](O)[C@H]3[C@@H]2C)cc1.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
The InChIKey is YCINFIOUVVEARX-SUVLORIJSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-19(29(36)33(4)18-21-7-6-16-31-17-21)24-12-14-30(3)15-13-25(20(2)26(30)27(24)34)32-28(35)22-8-10-23(37-5)11-9-22/h6-11,16-17,19-20,24-27,34H,12-15,18H2,1-5H3,(H,32,35)/t19-,20+,24?,25-,26+,27-,30-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide has a molecular weight of 507.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-[methyl(pyridin-3-ylmethyl)amino]-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 45361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).