9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C20H23N5O3 — CID 15050935

IUPAC9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C20H23N5O3/c1-23-7-9-24(10-8-23)12-18(27)25-17-11-14(13-26)4-5-15(17)20(28)22-16-3-2-6-21-19(16)25/h2-6,11,26H,7-10,12-13H2,1H3,(H,22,28)
InChIKeyYDADGOUJBVERAR-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.05
Rot. Bonds3

About 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15050935) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15050935
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C20H23N5O3/c1-23-7-9-24(10-8-23)12-18(27)25-17-11-14(13-26)4-5-15(17)20(28)22-16-3-2-6-21-19(16)25/h2-6,11,26H,7-10,12-13H2,1H3,(H,22,28)
InChIKeyYDADGOUJBVERAR-UHFFFAOYSA-N
XLogP1.05
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15050935) is 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is YDADGOUJBVERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-23-7-9-24(10-8-23)12-18(27)25-17-11-14(13-26)4-5-15(17)20(28)22-16-3-2-6-21-19(16)25/h2-6,11,26H,7-10,12-13H2,1H3,(H,22,28).
What are the key properties of 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 381.44 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15050935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).