[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

C28H38N4O4 — CID 121389581

IUPAC[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCO[C@H]1CCN(c2ccc3c(c2)N(C(=O)[C@H]2CC[C@H](OC(C)C)CO2)Cc2cccnc2N3)[C@@H](C)C1
InChIInChI=1S/C28H38N4O4/c1-18(2)36-23-8-10-26(35-17-23)28(33)32-16-20-6-5-12-29-27(20)30-24-9-7-21(15-25(24)32)31-13-11-22(34-4)14-19(31)3/h5-7,9,12,15,18-19,22-23,26H,8,10-11,13-14,16-17H2,1-4H3,(H,29,30)/t19-,22-,23-,26+/m0/s1
InChIKeyUPTUWIZRHPYHAW-RZOLNQLPSA-N
MW494.64 g/mol
LogP4.65
Rot. Bonds5

About [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121389581) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121389581
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCO[C@H]1CCN(c2ccc3c(c2)N(C(=O)[C@H]2CC[C@H](OC(C)C)CO2)Cc2cccnc2N3)[C@@H](C)C1
InChIInChI=1S/C28H38N4O4/c1-18(2)36-23-8-10-26(35-17-23)28(33)32-16-20-6-5-12-29-27(20)30-24-9-7-21(15-25(24)32)31-13-11-22(34-4)14-19(31)3/h5-7,9,12,15,18-19,22-23,26H,8,10-11,13-14,16-17H2,1-4H3,(H,29,30)/t19-,22-,23-,26+/m0/s1
InChIKeyUPTUWIZRHPYHAW-RZOLNQLPSA-N
XLogP4.65
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
CID 121389653
[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389674
[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen
CID 145094691
[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389697
3-[6-(4-methoxycyclohexanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146175132
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
(4-methoxycyclohexyl)-[8-(6-methyl-1,4-oxazepan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389749
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379844
[8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone
CID 146175086
(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094577
[8-(1-hydroxyethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121379696
[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379763

Frequently Asked Questions

What is the IUPAC name of [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The IUPAC name of [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121389581) is [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.
What is the SMILES notation for [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The canonical SMILES for [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is CO[C@H]1CCN(c2ccc3c(c2)N(C(=O)[C@H]2CC[C@H](OC(C)C)CO2)Cc2cccnc2N3)[C@@H](C)C1.
What is the InChIKey of [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is UPTUWIZRHPYHAW-RZOLNQLPSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18(2)36-23-8-10-26(35-17-23)28(33)32-16-20-6-5-12-29-27(20)30-24-9-7-21(15-25(24)32)31-13-11-22(34-4)14-19(31)3/h5-7,9,12,15,18-19,22-23,26H,8,10-11,13-14,16-17H2,1-4H3,(H,29,30)/t19-,22-,23-,26+/m0/s1.
What are the key properties of [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone has a molecular weight of 494.64 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is sourced from PubChem (CID 121389581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).