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

C27H35N5O2 — CID 14374306

IUPAC11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCCC(CCCN3CCCCC3)C2)c2ccccc21
InChIInChI=1S/C27H35N5O2/c33-25(20-31-18-8-10-21(19-31)9-7-17-30-15-4-1-5-16-30)32-24-13-3-2-11-22(24)27(34)29-23-12-6-14-28-26(23)32/h2-3,6,11-14,21H,1,4-5,7-10,15-20H2,(H,29,34)
InChIKeyYBTFWVYRCTVOBJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.29
Rot. Bonds6

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

11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 14374306) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID14374306
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCCC(CCCN3CCCCC3)C2)c2ccccc21
InChIInChI=1S/C27H35N5O2/c33-25(20-31-18-8-10-21(19-31)9-7-17-30-15-4-1-5-16-30)32-24-13-3-2-11-22(24)27(34)29-23-12-6-14-28-26(23)32/h2-3,6,11-14,21H,1,4-5,7-10,15-20H2,(H,29,34)
InChIKeyYBTFWVYRCTVOBJ-UHFFFAOYSA-N
XLogP4.29
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 14374306) is 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CN2CCCC(CCCN3CCCCC3)C2)c2ccccc21.
What is the InChIKey of 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is YBTFWVYRCTVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-25(20-31-18-8-10-21(19-31)9-7-17-30-15-4-1-5-16-30)32-24-13-3-2-11-22(24)27(34)29-23-12-6-14-28-26(23)32/h2-3,6,11-14,21H,1,4-5,7-10,15-20H2,(H,29,34).
What are the key properties of 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 461.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14374306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).