3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one

C22H30N4O2 — CID 163336351

IUPAC3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CC(C)C)n1C2
InChIInChI=1S/C22H30N4O2/c1-15(2)12-20-23-24-21-13-17-9-10-18(14-25(20)21)26(17)22(27)11-8-16-6-4-5-7-19(16)28-3/h4-7,15,17-18H,8-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyHBAFYUXCDBTKJE-ZWKOTPCHSA-N
MW382.51 g/mol
LogP3.03
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one

3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one (PubChem CID 163336351) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one
PubChem CID163336351
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CC(C)C)n1C2
InChIInChI=1S/C22H30N4O2/c1-15(2)12-20-23-24-21-13-17-9-10-18(14-25(20)21)26(17)22(27)11-8-16-6-4-5-7-19(16)28-3/h4-7,15,17-18H,8-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyHBAFYUXCDBTKJE-ZWKOTPCHSA-N
XLogP3.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one with MolForge

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Related Compounds

1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337397
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpiperazine-2-carboxamide
CID 110086198
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
CID 163336089
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-(3-cyclobutylidene-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-methoxyphenyl)ethanone
CID 138989022
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110708802
(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one (CID 163336351) is 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one is COc1ccccc1CCC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CC(C)C)n1C2.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one?
The InChIKey is HBAFYUXCDBTKJE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15(2)12-20-23-24-21-13-17-9-10-18(14-25(20)21)26(17)22(27)11-8-16-6-4-5-7-19(16)28-3/h4-7,15,17-18H,8-14H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one has a molecular weight of 382.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one is sourced from PubChem (CID 163336351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).