6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C24H22ClN3O — CID 22633185

IUPAC6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)cc1Cl)N2
InChIInChI=1S/C24H22ClN3O/c25-20-12-15(29)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(26)27)6-10-21(19)28-23/h1-4,6-7,9-12,18,22-23,28-29H,5,8H2,(H3,26,27)
InChIKeyKKKYEYIINZQNIQ-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.19
Rot. Bonds2

About 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 22633185) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID22633185
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)cc1Cl)N2
InChIInChI=1S/C24H22ClN3O/c25-20-12-15(29)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(26)27)6-10-21(19)28-23/h1-4,6-7,9-12,18,22-23,28-29H,5,8H2,(H3,26,27)
InChIKeyKKKYEYIINZQNIQ-UHFFFAOYSA-N
XLogP5.19
TPSA82.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 22633185) is 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)cc1Cl)N2.
What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is KKKYEYIINZQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c25-20-12-15(29)7-9-17(20)23-18-8-5-13-3-1-2-4-16(13)22(18)19-11-14(24(26)27)6-10-21(19)28-23/h1-4,6-7,9-12,18,22-23,28-29H,5,8H2,(H3,26,27).
What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 403.91 g/mol, XLogP of 5.19, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 22633185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).