N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide

C27H29N5O — CID 171365058

IUPACN-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C27H29N5O/c33-27(28-13-16-32-14-3-4-15-32)19-9-7-18(8-10-19)26-21-6-2-1-5-20(21)25-22-17-29-31-23(22)11-12-24(25)30-26/h7-12,17H,1-6,13-16H2,(H,28,33)(H,29,31)
InChIKeyUUXZZXFCAFEEJO-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.48
Rot. Bonds5

About N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide

N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (PubChem CID 171365058) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
PubChem CID171365058
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C27H29N5O/c33-27(28-13-16-32-14-3-4-15-32)19-9-7-18(8-10-19)26-21-6-2-1-5-20(21)25-22-17-29-31-23(22)11-12-24(25)30-26/h7-12,17H,1-6,13-16H2,(H,28,33)(H,29,31)
InChIKeyUUXZZXFCAFEEJO-UHFFFAOYSA-N
XLogP4.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437318
N-(3-morpholin-4-ylpropyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 175963820
N-[(1-methylimidazol-2-yl)methyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 170610597
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
CID 170610391
2-[4-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-indol-3-yl]piperazin-1-yl]ethanol
CID 155151651
N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
CID 142445480
2-[N-(2-hydroxyethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)anilino]ethanol
CID 155151677
1-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-2-[4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]ethanone
CID 159183951
7-(2H-triazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 150584799
[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
CID 166610816
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
2-[4-[[ethyl-[2-(methylamino)ethyl]amino]methyl]-3-methylphenyl]-1-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-yl]ethanone
CID 161095100

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (CID 171365058) is N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is O=C(NCCN1CCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The InChIKey is UUXZZXFCAFEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(28-13-16-32-14-3-4-15-32)19-9-7-18(8-10-19)26-21-6-2-1-5-20(21)25-22-17-29-31-23(22)11-12-24(25)30-26/h7-12,17H,1-6,13-16H2,(H,28,33)(H,29,31).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is sourced from PubChem (CID 171365058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).