2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine

C29H36N4O2 — CID 126679826

IUPAC2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine
SMILESCC(C)N1CCC(c2ccc(-c3ccc4c(c3)OCc3cc(CN5CCOCC5)nn3-4)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-21(2)32-11-9-24(10-12-32)22-3-5-23(6-4-22)25-7-8-28-29(17-25)35-20-27-18-26(30-33(27)28)19-31-13-15-34-16-14-31/h3-8,17-18,21,24H,9-16,19-20H2,1-2H3
InChIKeyOZHRFNSWVBOQDP-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.85
Rot. Bonds5

About 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine

2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine (PubChem CID 126679826) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine
PubChem CID126679826
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine
SMILESCC(C)N1CCC(c2ccc(-c3ccc4c(c3)OCc3cc(CN5CCOCC5)nn3-4)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-21(2)32-11-9-24(10-12-32)22-3-5-23(6-4-22)25-7-8-28-29(17-25)35-20-27-18-26(30-33(27)28)19-31-13-15-34-16-14-31/h3-8,17-18,21,24H,9-16,19-20H2,1-2H3
InChIKeyOZHRFNSWVBOQDP-UHFFFAOYSA-N
XLogP4.85
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(morpholin-4-ylmethyl)-7-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679806
2-(morpholin-4-ylmethyl)-7-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145269000
2-(morpholin-4-ylmethyl)-7-[4-[(1-propan-2-ylazetidin-3-yl)methyl]phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145268987
1-methyl-2-(morpholin-4-ylmethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126679861
4-(4-ethylphenyl)-1-propan-2-ylpiperidine
CID 69073931
2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 126679857
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651489
ethane;2-(2-piperidin-1-ylethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 145268964
7-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651046
8-methyl-2-(2-morpholin-4-ylethyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651399
4-(4-tert-butylphenyl)-1-propan-2-ylpiperidine
CID 69030309
tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680327

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine (CID 126679826) is 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine is CC(C)N1CCC(c2ccc(-c3ccc4c(c3)OCc3cc(CN5CCOCC5)nn3-4)cc2)CC1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine?
The InChIKey is OZHRFNSWVBOQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-21(2)32-11-9-24(10-12-32)22-3-5-23(6-4-22)25-7-8-28-29(17-25)35-20-27-18-26(30-33(27)28)19-31-13-15-34-16-14-31/h3-8,17-18,21,24H,9-16,19-20H2,1-2H3.
What are the key properties of 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine?
2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine has a molecular weight of 472.63 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-7-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4H-pyrazolo[5,1-c][1,4]benzoxazine is sourced from PubChem (CID 126679826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).