9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C25H25N3O3 — CID 22633237

IUPAC9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3cccc(O)c3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O3/c1-31-22-12-13(6-10-21(22)30)24-17-8-7-15-16(3-2-4-20(15)29)23(17)18-11-14(25(26)27)5-9-19(18)28-24/h2-6,9-12,17,23-24,28-30H,7-8H2,1H3,(H3,26,27)
InChIKeyCAEFLMSKHDNUNN-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.25
Rot. Bonds3

About 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 22633237) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID22633237
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3cccc(O)c3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O3/c1-31-22-12-13(6-10-21(22)30)24-17-8-7-15-16(3-2-4-20(15)29)23(17)18-11-14(25(26)27)5-9-19(18)28-24/h2-6,9-12,17,23-24,28-30H,7-8H2,1H3,(H3,26,27)
InChIKeyCAEFLMSKHDNUNN-UHFFFAOYSA-N
XLogP4.25
TPSA111.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bms-593214
CID 69249482
2-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
CID 71580813
(6R,6aR,11bR)-6-(4-hydroxy-3-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 9821506
(1S,13R)-19-methoxy-24-methyl-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388422
(1S,13R)-24-ethyl-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388423
(1S,13R)-24-(cyclopropylmethyl)-19-methoxy-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-5,7,9,16(21),17,19-hexaen-20-ol
CID 44388424
3-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
CID 71580892
10-amino-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 156012196
2,3-Dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
CID 162658719
Dehydrolirinidine
CID 10423732
16-Methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-ol
CID 46203429
(2R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinoline-6-carboximidamide
CID 73346025

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 22633237) is 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3cccc(O)c3CCC1C(c1ccc(O)c(OC)c1)N2.
What is the InChIKey of 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is CAEFLMSKHDNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-22-12-13(6-10-21(22)30)24-17-8-7-15-16(3-2-4-20(15)29)23(17)18-11-14(25(26)27)5-9-19(18)28-24/h2-6,9-12,17,23-24,28-30H,7-8H2,1H3,(H3,26,27).
What are the key properties of 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 415.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 22633237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).