methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate

C18H29N5O3 — CID 70713889

IUPACmethyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
SMILESCOC(=O)CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C18H29N5O3/c1-20-8-10-22(11-9-20)17(24)5-4-15-12-16-13-21(14-18(25)26-2)6-3-7-23(16)19-15/h12H,3-11,13-14H2,1-2H3
InChIKeyQWRIORDVSGPZSD-UHFFFAOYSA-N
MW363.46 g/mol
LogP-0.03
Rot. Bonds5

About methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate

methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate (PubChem CID 70713889) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
PubChem CID70713889
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Namemethyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
SMILESCOC(=O)CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C18H29N5O3/c1-20-8-10-22(11-9-20)17(24)5-4-15-12-16-13-21(14-18(25)26-2)6-3-7-23(16)19-15/h12H,3-11,13-14H2,1-2H3
InChIKeyQWRIORDVSGPZSD-UHFFFAOYSA-N
XLogP-0.03
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate (CID 70713889) is methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate is COC(=O)CN1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1.
What is the InChIKey of methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
The InChIKey is QWRIORDVSGPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-20-8-10-22(11-9-20)17(24)5-4-15-12-16-13-21(14-18(25)26-2)6-3-7-23(16)19-15/h12H,3-11,13-14H2,1-2H3.
What are the key properties of methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate?
methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate has a molecular weight of 363.46 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetate is sourced from PubChem (CID 70713889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).