2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine

C21H26N4O4 — CID 164627107

IUPAC2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine
SMILESCNc1ccc2c(cc1=O)[C@@H](N=C(N)N)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C21H26N4O4/c1-24-15-8-6-12-13(10-16(15)26)14(25-21(22)23)7-5-11-9-17(27-2)19(28-3)20(29-4)18(11)12/h6,8-10,14H,5,7H2,1-4H3,(H,24,26)(H4,22,23,25)/t14-/m0/s1
InChIKeyFAWQDWMAZBWCPZ-AWEZNQCLSA-N
MW398.46 g/mol
LogP2.04
Rot. Bonds5

About 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine

2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine (PubChem CID 164627107) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine.

Molecular Properties

Compound Name2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine
PubChem CID164627107
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine
SMILESCNc1ccc2c(cc1=O)[C@@H](N=C(N)N)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C21H26N4O4/c1-24-15-8-6-12-13(10-16(15)26)14(25-21(22)23)7-5-11-9-17(27-2)19(28-3)20(29-4)18(11)12/h6,8-10,14H,5,7H2,1-4H3,(H,24,26)(H4,22,23,25)/t14-/m0/s1
InChIKeyFAWQDWMAZBWCPZ-AWEZNQCLSA-N
XLogP2.04
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate
CID 164625590
2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 164622915
7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4979296
1-[4-(trifluoromethyl)phenyl]-3-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]urea
CID 164622521
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-methylazanium
CID 7030684
2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 15708491
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine?
The IUPAC name of 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine (CID 164627107) is 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine.
What is the SMILES notation for 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine?
The canonical SMILES for 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine is CNc1ccc2c(cc1=O)[C@@H](N=C(N)N)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine?
The InChIKey is FAWQDWMAZBWCPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-24-15-8-6-12-13(10-16(15)26)14(25-21(22)23)7-5-11-9-17(27-2)19(28-3)20(29-4)18(11)12/h6,8-10,14H,5,7H2,1-4H3,(H,24,26)(H4,22,23,25)/t14-/m0/s1.
What are the key properties of 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine?
2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine has a molecular weight of 398.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]guanidine is sourced from PubChem (CID 164627107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).