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[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone

C25H34N4O3 — CID 154974283

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
SMILESCOCCN(CCOC)c1ccc2c(c1)N(C(=O)C1CCCCC1)Cc1cccnc1N2
InChIInChI=1S/C25H34N4O3/c1-31-15-13-28(14-16-32-2)21-10-11-22-23(17-21)29(25(30)19-7-4-3-5-8-19)18-20-9-6-12-26-24(20)27-22/h6,9-12,17,19H,3-5,7-8,13-16,18H2,1-2H3,(H,26,27)
InChIKeyBKLQTWSAAYYVJX-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.35
Rot. Bonds8

About [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone

[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone (PubChem CID 154974283) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
PubChem CID154974283
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
SMILESCOCCN(CCOC)c1ccc2c(c1)N(C(=O)C1CCCCC1)Cc1cccnc1N2
InChIInChI=1S/C25H34N4O3/c1-31-15-13-28(14-16-32-2)21-10-11-22-23(17-21)29(25(30)19-7-4-3-5-8-19)18-20-9-6-12-26-24(20)27-22/h6,9-12,17,19H,3-5,7-8,13-16,18H2,1-2H3,(H,26,27)
InChIKeyBKLQTWSAAYYVJX-UHFFFAOYSA-N
XLogP4.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone?
The IUPAC name of [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone (CID 154974283) is [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone.
What is the SMILES notation for [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone?
The canonical SMILES for [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone is COCCN(CCOC)c1ccc2c(c1)N(C(=O)C1CCCCC1)Cc1cccnc1N2.
What is the InChIKey of [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone?
The InChIKey is BKLQTWSAAYYVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-31-15-13-28(14-16-32-2)21-10-11-22-23(17-21)29(25(30)19-7-4-3-5-8-19)18-20-9-6-12-26-24(20)27-22/h6,9-12,17,19H,3-5,7-8,13-16,18H2,1-2H3,(H,26,27).
What are the key properties of [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone?
[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone has a molecular weight of 438.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone is sourced from PubChem (CID 154974283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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