N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide

C28H28N4O3 — CID 10647988

IUPACN-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N4O3/c33-26(15-18-31-16-5-6-17-31)29-21-13-11-20(12-14-21)19-27(34)32-24-9-3-1-7-22(24)28(35)30-23-8-2-4-10-25(23)32/h1-4,7-14H,5-6,15-19H2,(H,29,33)(H,30,35)
InChIKeyIPVYIYFGEZBWHN-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.58
Rot. Bonds6

About N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide

N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 10647988) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID10647988
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N4O3/c33-26(15-18-31-16-5-6-17-31)29-21-13-11-20(12-14-21)19-27(34)32-24-9-3-1-7-22(24)28(35)30-23-8-2-4-10-25(23)32/h1-4,7-14H,5-6,15-19H2,(H,29,33)(H,30,35)
InChIKeyIPVYIYFGEZBWHN-UHFFFAOYSA-N
XLogP4.58
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834693
11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10602639
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10574498
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701
N-[(3E)-3-(naphthalen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 162657880
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
N-(4-formylphenyl)-3-piperidin-1-ylpropanamide
CID 123230186
N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 177044482
3-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 28801310
N-(4-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 45109691

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide (CID 10647988) is N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1.
What is the InChIKey of N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is IPVYIYFGEZBWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-26(15-18-31-16-5-6-17-31)29-21-13-11-20(12-14-21)19-27(34)32-24-9-3-1-7-22(24)28(35)30-23-8-2-4-10-25(23)32/h1-4,7-14H,5-6,15-19H2,(H,29,33)(H,30,35).
What are the key properties of N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide?
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 468.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 10647988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).