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

C28H31N5O — CID 165437318

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C28H31N5O/c34-28(29-14-17-33-15-4-1-5-16-33)20-10-8-19(9-11-20)27-22-7-3-2-6-21(22)26-23-18-30-32-24(23)12-13-25(26)31-27/h8-13,18H,1-7,14-17H2,(H,29,34)(H,30,32)
InChIKeyRCVIXRXCVCMTBK-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.87
Rot. Bonds5

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

N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (PubChem CID 165437318) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
PubChem CID165437318
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C28H31N5O/c34-28(29-14-17-33-15-4-1-5-16-33)20-10-8-19(9-11-20)27-22-7-3-2-6-21(22)26-23-18-30-32-24(23)12-13-25(26)31-27/h8-13,18H,1-7,14-17H2,(H,29,34)(H,30,32)
InChIKeyRCVIXRXCVCMTBK-UHFFFAOYSA-N
XLogP4.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (CID 165437318) is N-(2-piperidin-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-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is O=C(NCCN1CCCCC1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The InChIKey is RCVIXRXCVCMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c34-28(29-14-17-33-15-4-1-5-16-33)20-10-8-19(9-11-20)27-22-7-3-2-6-21(22)26-23-18-30-32-24(23)12-13-25(26)31-27/h8-13,18H,1-7,14-17H2,(H,29,34)(H,30,32).
What are the key properties of N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide has a molecular weight of 453.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is sourced from PubChem (CID 165437318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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