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

C26H37N3O4 — CID 45361439

IUPACN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
SMILESCOCCNC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H37N3O4/c1-16(24(31)28-13-14-33-4)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)29-25(32)19-7-5-18(15-27)6-8-19/h5-8,16-17,20-23,30H,9-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22+,23-,26-/m0/s1
InChIKeyUIZQZFUTXNTGSP-SNMRAVNMSA-N
MW455.60 g/mol
LogP2.88
Rot. Bonds7

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

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide (PubChem CID 45361439) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
PubChem CID45361439
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
SMILESCOCCNC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H37N3O4/c1-16(24(31)28-13-14-33-4)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)29-25(32)19-7-5-18(15-27)6-8-19/h5-8,16-17,20-23,30H,9-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22+,23-,26-/m0/s1
InChIKeyUIZQZFUTXNTGSP-SNMRAVNMSA-N
XLogP2.88
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide (CID 45361439) is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide is COCCNC(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide?
The InChIKey is UIZQZFUTXNTGSP-SNMRAVNMSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-16(24(31)28-13-14-33-4)20-9-11-26(3)12-10-21(17(2)22(26)23(20)30)29-25(32)19-7-5-18(15-27)6-8-19/h5-8,16-17,20-23,30H,9-14H2,1-4H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22+,23-,26-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide?
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide has a molecular weight of 455.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 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-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 45361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).