[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C27H31N5O2 — CID 121389736

IUPAC[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCn5cccc5C4)cc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-23-9-6-19(7-10-23)27(33)32-17-20-4-2-12-28-26(20)29-24-11-8-21(16-25(24)32)31-15-14-30-13-3-5-22(30)18-31/h2-5,8,11-13,16,19,23H,6-7,9-10,14-15,17-18H2,1H3,(H,28,29)
InChIKeyJEOLCVWADQOMKA-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.70
Rot. Bonds3

About [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121389736) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121389736
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCn5cccc5C4)cc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-23-9-6-19(7-10-23)27(33)32-17-20-4-2-12-28-26(20)29-24-11-8-21(16-25(24)32)31-15-14-30-13-3-5-22(30)18-31/h2-5,8,11-13,16,19,23H,6-7,9-10,14-15,17-18H2,1H3,(H,28,29)
InChIKeyJEOLCVWADQOMKA-UHFFFAOYSA-N
XLogP4.70
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone with MolForge

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Related Compounds

(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
[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
[8-(2,2-dimethylmorpholin-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
CID 121389511
(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094577
(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-methoxycyclohexyl)methanone
CID 121379696
[4-(methoxymethyl)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389585
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-(3-methoxy-4-pyridinyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389718
(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 121389758
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119
[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

Frequently Asked Questions

What is the IUPAC name of [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121389736) is [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCn5cccc5C4)cc32)CC1.
What is the InChIKey of [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is JEOLCVWADQOMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-23-9-6-19(7-10-23)27(33)32-17-20-4-2-12-28-26(20)29-24-11-8-21(16-25(24)32)31-15-14-30-13-3-5-22(30)18-31/h2-5,8,11-13,16,19,23H,6-7,9-10,14-15,17-18H2,1H3,(H,28,29).
What are the key properties of [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 457.58 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).