1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine

C28H34N6O4 — CID 59969958

IUPAC1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CC5C6CC[C@](C)(O6)C5C4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C28H34N6O4/c1-17-11-18-12-19(6-7-23(18)37-17)31-27(30-16-29)32-22-5-3-4-10-33(26(22)36)15-25(35)34-13-20-21(14-34)28(2)9-8-24(20)38-28/h6-7,11-12,20-22,24H,3-5,8-10,13-15H2,1-2H3,(H2,30,31,32)/t20?,21?,22?,24?,28-/m0/s1
InChIKeyNOOZMKCOWLDVLH-LUDDOLHUSA-N
MW518.62 g/mol
LogP2.99
Rot. Bonds4

About 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine

1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine (PubChem CID 59969958) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
PubChem CID59969958
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CC5C6CC[C@](C)(O6)C5C4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C28H34N6O4/c1-17-11-18-12-19(6-7-23(18)37-17)31-27(30-16-29)32-22-5-3-4-10-33(26(22)36)15-25(35)34-13-20-21(14-34)28(2)9-8-24(20)38-28/h6-7,11-12,20-22,24H,3-5,8-10,13-15H2,1-2H3,(H2,30,31,32)/t20?,21?,22?,24?,28-/m0/s1
InChIKeyNOOZMKCOWLDVLH-LUDDOLHUSA-N
XLogP2.99
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691278
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310
1-cyano-2-[(3S)-1-[2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969809
N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970111
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59970024
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 59969815
N-[(2-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970003
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 20690660
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 59969861
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 59970082
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(4-phenylbutyl)acetamide
CID 59969822

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine?
The IUPAC name of 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine (CID 59969958) is 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine.
What is the SMILES notation for 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine?
The canonical SMILES for 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CC5C6CC[C@](C)(O6)C5C4)C3=O)NC#N)ccc2o1.
What is the InChIKey of 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine?
The InChIKey is NOOZMKCOWLDVLH-LUDDOLHUSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17-11-18-12-19(6-7-23(18)37-17)31-27(30-16-29)32-22-5-3-4-10-33(26(22)36)15-25(35)34-13-20-21(14-34)28(2)9-8-24(20)38-28/h6-7,11-12,20-22,24H,3-5,8-10,13-15H2,1-2H3,(H2,30,31,32)/t20?,21?,22?,24?,28-/m0/s1.
What are the key properties of 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine?
1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine has a molecular weight of 518.62 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine is sourced from PubChem (CID 59969958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).