methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate

C22H25N5O3 — CID 165017183

IUPACmethyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(C)CC3)C1
InChIInChI=1S/C22H25N5O3/c1-10-3-6-14-16(18-15(10)19(30-26-18)11-4-5-11)17-20(23)24-9-25-21(17)27(14)13-7-12(8-13)22(28)29-2/h9-13H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyAGCBIZBRXBSHSR-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.72
Rot. Bonds3

About methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate

methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate (PubChem CID 165017183) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
PubChem CID165017183
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(C)CC3)C1
InChIInChI=1S/C22H25N5O3/c1-10-3-6-14-16(18-15(10)19(30-26-18)11-4-5-11)17-20(23)24-9-25-21(17)27(14)13-7-12(8-13)22(28)29-2/h9-13H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyAGCBIZBRXBSHSR-UHFFFAOYSA-N
XLogP3.72
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate
CID 164731186
5-cyclopropyl-11-(3,3-difluorocyclobutyl)-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164987214
(7S)-5-cyclopropyl-7-methyl-11-[(2S)-1,1,1-trifluoropropan-2-yl]-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164987213
1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 175745009
16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid
CID 175704085
5-cyclopropyl-7-methylidene-7-oxo-11-propan-2-yl-4-oxa-7λ6-thia-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-16-amine
CID 164956816
16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 146526738
16-amino-5-cyclopropyl-11-propan-2-yl-4,8-dioxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 146526867
1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid
CID 175704050
methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
CID 67237535
16-amino-5-cyclopropyl-8-[2-(4-methylphenyl)ethyl]-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-one
CID 165087784
16-chloro-5-cyclopropyl-11-(1-methylcyclopropyl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12(17),13,15-hexaen-7-ol
CID 162786221

Frequently Asked Questions

What is the IUPAC name of methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate (CID 165017183) is methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(C)CC3)C1.
What is the InChIKey of methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
The InChIKey is AGCBIZBRXBSHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-10-3-6-14-16(18-15(10)19(30-26-18)11-4-5-11)17-20(23)24-9-25-21(17)27(14)13-7-12(8-13)22(28)29-2/h9-13H,3-8H2,1-2H3,(H2,23,24,25).
What are the key properties of methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate?
methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(16-amino-5-cyclopropyl-7-methyl-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165017183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).