[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

C16H20N6O2 — CID 118768437

IUPAC[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESO=C(N1CC[C@H]2[C@H](C1)OCc1cnnn12)C1(Cn2ccnc2)CC1
InChIInChI=1S/C16H20N6O2/c23-15(16(2-3-16)10-20-6-4-17-11-20)21-5-1-13-14(8-21)24-9-12-7-18-19-22(12)13/h4,6-7,11,13-14H,1-3,5,8-10H2/t13-,14-/m0/s1
InChIKeyMKCYQDRNCSGECD-KBPBESRZSA-N
MW328.38 g/mol
LogP0.63
Rot. Bonds3

About [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (PubChem CID 118768437) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.

Molecular Properties

Compound Name[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
PubChem CID118768437
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESO=C(N1CC[C@H]2[C@H](C1)OCc1cnnn12)C1(Cn2ccnc2)CC1
InChIInChI=1S/C16H20N6O2/c23-15(16(2-3-16)10-20-6-4-17-11-20)21-5-1-13-14(8-21)24-9-12-7-18-19-22(12)13/h4,6-7,11,13-14H,1-3,5,8-10H2/t13-,14-/m0/s1
InChIKeyMKCYQDRNCSGECD-KBPBESRZSA-N
XLogP0.63
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride
CID 154911151
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
[1-(imidazol-1-ylmethyl)cyclopropyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 131938482
2-(1,3-dihydroisoindol-2-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118778562
5,5-dimethyl-3-[2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 118776574
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
3-[4-(dimethylamino)phenyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118785758
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 118765407

Frequently Asked Questions

What is the IUPAC name of [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The IUPAC name of [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (CID 118768437) is [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.
What is the SMILES notation for [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The canonical SMILES for [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is O=C(N1CC[C@H]2[C@H](C1)OCc1cnnn12)C1(Cn2ccnc2)CC1.
What is the InChIKey of [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The InChIKey is MKCYQDRNCSGECD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-15(16(2-3-16)10-20-6-4-17-11-20)21-5-1-13-14(8-21)24-9-12-7-18-19-22(12)13/h4,6-7,11,13-14H,1-3,5,8-10H2/t13-,14-/m0/s1.
What are the key properties of [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone has a molecular weight of 328.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is sourced from PubChem (CID 118768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).