2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid

2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid (PubChem CID 158148373) has the molecular formula C83H72FIN14O4 and a molecular weight of 1475.48 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid.

Molecular Properties

Compound Name	2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid
PubChem CID	158148373
Molecular Formula	C83H72FIN14O4
Molecular Weight	1475.48 g/mol
Exact Mass	1474.49
IUPAC Name	2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid
SMILES	CN(C)Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.Fc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cn1.O=C(O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1I
InChI	InChI=1S/C23H24N4O.C21H17N3O2.C20H16IN3O.C19H15FN4/c1-27(2)13-15-11-14(7-10-21(15)28)23-17-6-4-3-5-16(17)22-18-12-24-26-19(18)8-9-20(22)25-23;25-21(26)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-22-24-17(16)9-10-18(19)23-20;21-15-9-11(5-8-18(15)25)20-13-4-2-1-3-12(13)19-14-10-22-24-16(14)6-7-17(19)23-20;20-17-8-5-11(9-21-17)19-13-4-2-1-3-12(13)18-14-10-22-24-15(14)6-7-16(18)23-19/h7-12,28H,3-6,13H2,1-2H3,(H,24,26);5-11H,1-4H2,(H,22,24)(H,25,26);5-10,25H,1-4H2,(H,22,24);5-10H,1-4H2,(H,22,24)
InChIKey	FUUGZPUWHKKEEB-UHFFFAOYSA-N
XLogP	17.94
TPSA	260.17 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	7
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1475.48
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid?

The IUPAC name of 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid (CID 158148373) is 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid.

What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid?

The canonical SMILES for 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid is CN(C)Cc1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)ccc1O.Fc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cn1.O=C(O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1I.

What is the InChIKey of 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid?

The InChIKey is FUUGZPUWHKKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C21H17N3O2.C20H16IN3O.C19H15FN4/c1-27(2)13-15-11-14(7-10-21(15)28)23-17-6-4-3-5-16(17)22-18-12-24-26-19(18)8-9-20(22)25-23;25-21(26)13-7-5-12(6-8-13)20-15-4-2-1-3-14(15)19-16-11-22-24-17(16)9-10-18(19)23-20;21-15-9-11(5-8-18(15)25)20-13-4-2-1-3-12(13)19-14-10-22-24-16(14)6-7-17(19)23-20;20-17-8-5-11(9-21-17)19-13-4-2-1-3-12(13)18-14-10-22-24-15(14)6-7-16(18)23-19/h7-12,28H,3-6,13H2,1-2H3,(H,24,26);5-11H,1-4H2,(H,22,24)(H,25,26);5-10,25H,1-4H2,(H,22,24);5-10H,1-4H2,(H,22,24).

What are the key properties of 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid?

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;7-(6-fluoro-3-pyridinyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;2-iodo-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid is sourced from PubChem (CID 158148373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).