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

C23H20N8O — CID 170610578

IUPAC4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C23H20N8O/c32-23(24-12-20-28-30-31-29-20)14-7-5-13(6-8-14)22-16-4-2-1-3-15(16)21-17-11-25-27-18(17)9-10-19(21)26-22/h5-11H,1-4,12H2,(H,24,32)(H,25,27)(H,28,29,30,31)
InChIKeyBJCMFDWAIFSEEI-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.10
Rot. Bonds4

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

4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 170610578) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID170610578
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C23H20N8O/c32-23(24-12-20-28-30-31-29-20)14-7-5-13(6-8-14)22-16-4-2-1-3-15(16)21-17-11-25-27-18(17)9-10-19(21)26-22/h5-11H,1-4,12H2,(H,24,32)(H,25,27)(H,28,29,30,31)
InChIKeyBJCMFDWAIFSEEI-UHFFFAOYSA-N
XLogP3.10
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 170610578) is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide is O=C(NCc1nn[nH]n1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is BJCMFDWAIFSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c32-23(24-12-20-28-30-31-29-20)14-7-5-13(6-8-14)22-16-4-2-1-3-15(16)21-17-11-25-27-18(17)9-10-19(21)26-22/h5-11H,1-4,12H2,(H,24,32)(H,25,27)(H,28,29,30,31).
What are the key properties of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 424.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 170610578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).