2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine

C26H40N4O3 — CID 44586960

IUPAC2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine
SMILESCC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCCN=C(N)N)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C26H40N4O3/c1-16-8-7-9-21-25(16,3)11-10-17(2)26(21,4)15-18-22(32)19(14-20(31)23(18)33)29-12-5-6-13-30-24(27)28/h8,14,17,21,29,32H,5-7,9-13,15H2,1-4H3,(H4,27,28,30)/t17-,21+,25+,26+/m0/s1
InChIKeyGYQWUHLAJJRCBK-RJHAJULLSA-N
MW456.63 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine

2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine (PubChem CID 44586960) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine
PubChem CID44586960
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine
SMILESCC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCCN=C(N)N)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C26H40N4O3/c1-16-8-7-9-21-25(16,3)11-10-17(2)26(21,4)15-18-22(32)19(14-20(31)23(18)33)29-12-5-6-13-30-24(27)28/h8,14,17,21,29,32H,5-7,9-13,15H2,1-4H3,(H4,27,28,30)/t17-,21+,25+,26+/m0/s1
InChIKeyGYQWUHLAJJRCBK-RJHAJULLSA-N
XLogP3.67
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine?
The IUPAC name of 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine (CID 44586960) is 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine.
What is the SMILES notation for 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine?
The canonical SMILES for 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine is CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCCN=C(N)N)=CC(=O)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine?
The InChIKey is GYQWUHLAJJRCBK-RJHAJULLSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-16-8-7-9-21-25(16,3)11-10-17(2)26(21,4)15-18-22(32)19(14-20(31)23(18)33)29-12-5-6-13-30-24(27)28/h8,14,17,21,29,32H,5-7,9-13,15H2,1-4H3,(H4,27,28,30)/t17-,21+,25+,26+/m0/s1.
What are the key properties of 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine?
2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine has a molecular weight of 456.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]butyl]guanidine is sourced from PubChem (CID 44586960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).