1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

C28H39N5O2 — CID 23048779

IUPAC1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)N1CCCC(CCCCN3CCCCC3)C1)c1ccccc1NC2=O
InChIInChI=1S/C28H39N5O2/c1-21-19-30(2)26-25(21)33(24-14-5-4-13-23(24)29-27(26)34)28(35)32-18-10-12-22(20-32)11-6-9-17-31-15-7-3-8-16-31/h4-5,13-14,19,22H,3,6-12,15-18,20H2,1-2H3,(H,29,34)
InChIKeyRYIZUPRZDDIVLZ-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.53
Rot. Bonds5

About 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (PubChem CID 23048779) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
PubChem CID23048779
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
SMILESCc1cn(C)c2c1N(C(=O)N1CCCC(CCCCN3CCCCC3)C1)c1ccccc1NC2=O
InChIInChI=1S/C28H39N5O2/c1-21-19-30(2)26-25(21)33(24-14-5-4-13-23(24)29-27(26)34)28(35)32-18-10-12-22(20-32)11-6-9-17-31-15-7-3-8-16-31/h4-5,13-14,19,22H,3,6-12,15-18,20H2,1-2H3,(H,29,34)
InChIKeyRYIZUPRZDDIVLZ-UHFFFAOYSA-N
XLogP5.53
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The IUPAC name of 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one (CID 23048779) is 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is Cc1cn(C)c2c1N(C(=O)N1CCCC(CCCCN3CCCCC3)C1)c1ccccc1NC2=O.
What is the InChIKey of 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
The InChIKey is RYIZUPRZDDIVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-21-19-30(2)26-25(21)33(24-14-5-4-13-23(24)29-27(26)34)28(35)32-18-10-12-22(20-32)11-6-9-17-31-15-7-3-8-16-31/h4-5,13-14,19,22H,3,6-12,15-18,20H2,1-2H3,(H,29,34).
What are the key properties of 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one?
1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one has a molecular weight of 477.65 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 23048779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).