7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one

C29H36N6O4 — CID 177159885

IUPAC7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
SMILESCOC(C)CN1CCN(c2ccc3c(=O)n(CCc4cnc5c(c4)N(C)C(=O)C5(C)C)c(C)nc3c2)CC1=O
InChIInChI=1S/C29H36N6O4/c1-18(39-6)16-34-12-11-33(17-25(34)36)21-7-8-22-23(14-21)31-19(2)35(27(22)37)10-9-20-13-24-26(30-15-20)29(3,4)28(38)32(24)5/h7-8,13-15,18H,9-12,16-17H2,1-6H3
InChIKeyOSGDCMYOWSFSIN-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.28
Rot. Bonds7

About 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one

7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one (PubChem CID 177159885) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
PubChem CID177159885
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
SMILESCOC(C)CN1CCN(c2ccc3c(=O)n(CCc4cnc5c(c4)N(C)C(=O)C5(C)C)c(C)nc3c2)CC1=O
InChIInChI=1S/C29H36N6O4/c1-18(39-6)16-34-12-11-33(17-25(34)36)21-7-8-22-23(14-21)31-19(2)35(27(22)37)10-9-20-13-24-26(30-15-20)29(3,4)28(38)32(24)5/h7-8,13-15,18H,9-12,16-17H2,1-6H3
InChIKeyOSGDCMYOWSFSIN-UHFFFAOYSA-N
XLogP2.28
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one
CID 177158895
4-[2-[7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 177159845
7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-3-[2-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-2-[(2R)-oxetan-2-yl]quinazolin-4-one
CID 177159880
3-[2-[6-(2-hydroxypropan-2-yl)-2-methyl-3-pyridinyl]ethyl]-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methylquinazolin-4-one
CID 177159699
7-[4-[(2-methylpyrimidin-5-yl)methyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897440
3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane
CID 177159759
7-[(2R)-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]-3-[2-(2-methyl-1-oxo-3H-isoindol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]quinazolin-4-one
CID 177158771
7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897479
3-(2-methoxyethyl)-7-[4-[(2-methylpyrimidin-5-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126899145
6'-[2-[7-[(1R,5S)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 177158563
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
3-(2,2-difluoroethyl)-7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The IUPAC name of 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one (CID 177159885) is 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one is COC(C)CN1CCN(c2ccc3c(=O)n(CCc4cnc5c(c4)N(C)C(=O)C5(C)C)c(C)nc3c2)CC1=O.
What is the InChIKey of 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
The InChIKey is OSGDCMYOWSFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-18(39-6)16-34-12-11-33(17-25(34)36)21-7-8-22-23(14-21)31-19(2)35(27(22)37)10-9-20-13-24-26(30-15-20)29(3,4)28(38)32(24)5/h7-8,13-15,18H,9-12,16-17H2,1-6H3.
What are the key properties of 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one?
7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one has a molecular weight of 532.65 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methoxypropyl)-3-oxopiperazin-1-yl]-2-methyl-3-[2-(1,3,3-trimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 177159885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).