benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one

C46H52N4O9 — CID 159734689

IUPACbenzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one
SMILESCOc1cc(C2=CCN(C3COC3)CC2)ccc1NC(=O)OCc1ccccc1.COc1cc(C2=CCNCC2)ccc1NC(=O)OCc1ccccc1.O=C1COC1
InChIInChI=1S/C23H26N2O4.C20H22N2O3.C3H4O2/c1-27-22-13-19(18-9-11-25(12-10-18)20-15-28-16-20)7-8-21(22)24-23(26)29-14-17-5-3-2-4-6-17;1-24-19-13-17(16-9-11-21-12-10-16)7-8-18(19)22-20(23)25-14-15-5-3-2-4-6-15;4-3-1-5-2-3/h2-9,13,20H,10-12,14-16H2,1H3,(H,24,26);2-9,13,21H,10-12,14H2,1H3,(H,22,23);1-2H2
InChIKeyNBRKNJSCDGGYPO-UHFFFAOYSA-N
MW804.94 g/mol
LogP7.34
Rot. Bonds11

About benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one

benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one (PubChem CID 159734689) has the molecular formula C46H52N4O9 and a molecular weight of 804.94 g/mol. Its IUPAC name is benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one.

Molecular Properties

Compound Namebenzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one
PubChem CID159734689
Molecular FormulaC46H52N4O9
Molecular Weight804.94 g/mol
Exact Mass804.37
IUPAC Namebenzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one
SMILESCOc1cc(C2=CCN(C3COC3)CC2)ccc1NC(=O)OCc1ccccc1.COc1cc(C2=CCNCC2)ccc1NC(=O)OCc1ccccc1.O=C1COC1
InChIInChI=1S/C23H26N2O4.C20H22N2O3.C3H4O2/c1-27-22-13-19(18-9-11-25(12-10-18)20-15-28-16-20)7-8-21(22)24-23(26)29-14-17-5-3-2-4-6-17;1-24-19-13-17(16-9-11-21-12-10-16)7-8-18(19)22-20(23)25-14-15-5-3-2-4-6-15;4-3-1-5-2-3/h2-9,13,20H,10-12,14-16H2,1H3,(H,24,26);2-9,13,21H,10-12,14H2,1H3,(H,22,23);1-2H2
InChIKeyNBRKNJSCDGGYPO-UHFFFAOYSA-N
XLogP7.34
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one?
The IUPAC name of benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one (CID 159734689) is benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one.
What is the SMILES notation for benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one?
The canonical SMILES for benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one is COc1cc(C2=CCN(C3COC3)CC2)ccc1NC(=O)OCc1ccccc1.COc1cc(C2=CCNCC2)ccc1NC(=O)OCc1ccccc1.O=C1COC1.
What is the InChIKey of benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one?
The InChIKey is NBRKNJSCDGGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C20H22N2O3.C3H4O2/c1-27-22-13-19(18-9-11-25(12-10-18)20-15-28-16-20)7-8-21(22)24-23(26)29-14-17-5-3-2-4-6-17;1-24-19-13-17(16-9-11-21-12-10-16)7-8-18(19)22-20(23)25-14-15-5-3-2-4-6-15;4-3-1-5-2-3/h2-9,13,20H,10-12,14-16H2,1H3,(H,24,26);2-9,13,21H,10-12,14H2,1H3,(H,22,23);1-2H2.
What are the key properties of benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one?
benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one has a molecular weight of 804.94 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methoxy-4-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate;benzyl N-[2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamate;oxetan-3-one is sourced from PubChem (CID 159734689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).