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

C27H31N5O — CID 165437409

IUPACN-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C27H31N5O/c1-3-32(4-2)16-15-28-27(33)19-11-9-18(10-12-19)26-21-8-6-5-7-20(21)25-22-17-29-31-23(22)13-14-24(25)30-26/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,33)(H,29,31)
InChIKeyVTSHRUHIRSCXRA-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.73
Rot. Bonds7

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

N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (PubChem CID 165437409) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
PubChem CID165437409
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C27H31N5O/c1-3-32(4-2)16-15-28-27(33)19-11-9-18(10-12-19)26-21-8-6-5-7-20(21)25-22-17-29-31-23(22)13-14-24(25)30-26/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,33)(H,29,31)
InChIKeyVTSHRUHIRSCXRA-UHFFFAOYSA-N
XLogP4.73
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide (CID 165437409) is N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is CCN(CC)CCNC(=O)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
The InChIKey is VTSHRUHIRSCXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-3-32(4-2)16-15-28-27(33)19-11-9-18(10-12-19)26-21-8-6-5-7-20(21)25-22-17-29-31-23(22)13-14-24(25)30-26/h9-14,17H,3-8,15-16H2,1-2H3,(H,28,33)(H,29,31).
What are the key properties of N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide has a molecular weight of 441.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide is sourced from PubChem (CID 165437409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).