[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate

C26H27N5O3 — CID 58146082

IUPAC[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate
SMILESO=COc1cccc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)c1
InChIInChI=1S/C26H27N5O3/c32-17-34-21-7-3-6-20(15-21)28-26-27-16-19-14-24(33)29-23-9-8-18(13-22(23)25(19)30-26)5-4-12-31-10-1-2-11-31/h3,6-9,13,15-17H,1-2,4-5,10-12,14H2,(H,29,33)(H,27,28,30)
InChIKeyMMKQDPCXCSPIEN-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.95
Rot. Bonds8

About [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate

[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate (PubChem CID 58146082) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate.

Molecular Properties

Compound Name[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate
PubChem CID58146082
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate
SMILESO=COc1cccc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)c1
InChIInChI=1S/C26H27N5O3/c32-17-34-21-7-3-6-20(15-21)28-26-27-16-19-14-24(33)29-23-9-8-18(13-22(23)25(19)30-26)5-4-12-31-10-1-2-11-31/h3,6-9,13,15-17H,1-2,4-5,10-12,14H2,(H,29,33)(H,27,28,30)
InChIKeyMMKQDPCXCSPIEN-UHFFFAOYSA-N
XLogP3.95
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate?
The IUPAC name of [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate (CID 58146082) is [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate.
What is the SMILES notation for [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate?
The canonical SMILES for [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate is O=COc1cccc(Nc2ncc3c(n2)-c2cc(CCCN4CCCC4)ccc2NC(=O)C3)c1.
What is the InChIKey of [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate?
The InChIKey is MMKQDPCXCSPIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-17-34-21-7-3-6-20(15-21)28-26-27-16-19-14-24(33)29-23-9-8-18(13-22(23)25(19)30-26)5-4-12-31-10-1-2-11-31/h3,6-9,13,15-17H,1-2,4-5,10-12,14H2,(H,29,33)(H,27,28,30).
What are the key properties of [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate?
[3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate has a molecular weight of 457.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl] formate is sourced from PubChem (CID 58146082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).