12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C22H27N3O2S — CID 177208132

IUPAC12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCOc1ccsc1CCCN1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C22H27N3O2S/c1-23-18-6-3-5-15-16-13-24(10-4-7-20-19(27-2)9-12-28-20)11-8-17(16)25(22(15)18)14-21(23)26/h3,5-6,9,12,16-17H,4,7-8,10-11,13-14H2,1-2H3
InChIKeyNZWVGIREIQYHJL-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.34
Rot. Bonds5

About 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 177208132) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID177208132
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCOc1ccsc1CCCN1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C22H27N3O2S/c1-23-18-6-3-5-15-16-13-24(10-4-7-20-19(27-2)9-12-28-20)11-8-17(16)25(22(15)18)14-21(23)26/h3,5-6,9,12,16-17H,4,7-8,10-11,13-14H2,1-2H3
InChIKeyNZWVGIREIQYHJL-UHFFFAOYSA-N
XLogP3.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208227
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594
CID 169230568
CID 169230568
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208176
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208467
(11R,16S)-14-[3-(2-methoxyphenyl)propyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 172549480
2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
CID 172549467

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 177208132) is 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is COc1ccsc1CCCN1CCC2C(C1)c1cccc3c1N2CC(=O)N3C.
What is the InChIKey of 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is NZWVGIREIQYHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-18-6-3-5-15-16-13-24(10-4-7-20-19(27-2)9-12-28-20)11-8-17(16)25(22(15)18)14-21(23)26/h3,5-6,9,12,16-17H,4,7-8,10-11,13-14H2,1-2H3.
What are the key properties of 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 397.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).