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

C25H25N3O3 — CID 59120612

IUPAC10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccc(O)cc3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O3/c1-31-22-12-14(4-9-21(22)30)24-18-6-2-13-10-16(29)5-7-17(13)23(18)19-11-15(25(26)27)3-8-20(19)28-24/h3-5,7-12,18,23-24,28-30H,2,6H2,1H3,(H3,26,27)
InChIKeyYDSSPIYFFNAOBX-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.25
Rot. Bonds3

About 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 59120612) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID59120612
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccc(O)cc3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O3/c1-31-22-12-14(4-9-21(22)30)24-18-6-2-13-10-16(29)5-7-17(13)23(18)19-11-15(25(26)27)3-8-20(19)28-24/h3-5,7-12,18,23-24,28-30H,2,6H2,1H3,(H3,26,27)
InChIKeyYDSSPIYFFNAOBX-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

6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10180378
[5-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-2-methoxyphenyl]boronic acid
CID 10223450
6-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10296322
6-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-methoxyphenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 22633150
6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10114666
6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10181612
6-[4-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10223084
CID 59120617
CID 59120617
3-[2-(2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)-4-methoxy-5-phenylmethoxyphenoxy]benzoic acid
CID 22633230
6-(5-methyl-1H-pyrazol-4-yl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 22633252
N-tert-butyl-4-(4-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238335
4-(4-hydroxy-3-methoxyphenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238341

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 59120612) is 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccc(O)cc3CCC1C(c1ccc(O)c(OC)c1)N2.
What is the InChIKey of 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is YDSSPIYFFNAOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-22-12-14(4-9-21(22)30)24-18-6-2-13-10-16(29)5-7-17(13)23(18)19-11-15(25(26)27)3-8-20(19)28-24/h3-5,7-12,18,23-24,28-30H,2,6H2,1H3,(H3,26,27).
What are the key properties of 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
10-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 10-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 59120612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).