1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

C22H29N5O2 — CID 20515481

IUPAC1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCCc1cn(CC)c2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C22H29N5O2/c1-4-16-14-26(5-2)21-20(16)27(18-9-7-6-8-17(18)23-22(21)29)19(28)15-25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)
InChIKeyYEHCPRWLOJJKST-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.55
Rot. Bonds4

About 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (PubChem CID 20515481) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
PubChem CID20515481
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCCc1cn(CC)c2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIInChI=1S/C22H29N5O2/c1-4-16-14-26(5-2)21-20(16)27(18-9-7-6-8-17(18)23-22(21)29)19(28)15-25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)
InChIKeyYEHCPRWLOJJKST-UHFFFAOYSA-N
XLogP2.55
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-10-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549983
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
1,3-dimethyl-10-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one;hydrochloride
CID 162641398
10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063
1-methyl-3-propan-2-yl-10-(2-pyrrolidin-1-ylacetyl)-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549831
1,3-dimethyl-10-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 70385064
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515476
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The IUPAC name of 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (CID 20515481) is 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is CCc1cn(CC)c2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.
What is the InChIKey of 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The InChIKey is YEHCPRWLOJJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-16-14-26(5-2)21-20(16)27(18-9-7-6-8-17(18)23-22(21)29)19(28)15-25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29).
What are the key properties of 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one has a molecular weight of 395.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20515481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).