14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C26H28N4O3S — CID 143487650

IUPAC14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCOc1ccccc1-n1cnc2c(sc3nc(N4CCCCC4)c4c(c32)CC(C)(C)OC4)c1=O
InChIInChI=1S/C26H28N4O3S/c1-26(2)13-16-17(14-33-26)23(29-11-7-4-8-12-29)28-24-20(16)21-22(34-24)25(31)30(15-27-21)18-9-5-6-10-19(18)32-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyOTNHEWAJWRLYKA-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.85
Rot. Bonds3

About 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 143487650) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID143487650
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCOc1ccccc1-n1cnc2c(sc3nc(N4CCCCC4)c4c(c32)CC(C)(C)OC4)c1=O
InChIInChI=1S/C26H28N4O3S/c1-26(2)13-16-17(14-33-26)23(29-11-7-4-8-12-29)28-24-20(16)21-22(34-24)25(31)30(15-27-21)18-9-5-6-10-19(18)32-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyOTNHEWAJWRLYKA-UHFFFAOYSA-N
XLogP4.85
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Related Compounds

4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
14-[(2-chlorophenyl)methyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 42650240
(18,18-dimethyl-14-piperidin-1-yl-17-oxa-11-thia-3,5,6,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-4-yl)hydrazine
CID 133083914
N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
CID 4646303
N,N-dibutyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 3463240
N-(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4528695
13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 3320440
4,4,15-trimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135402533
N-[2-(2-ethoxyphenyl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 152752548
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1002006
14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 4890805
18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
CID 3842593

Frequently Asked Questions

What is the IUPAC name of 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 143487650) is 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is COc1ccccc1-n1cnc2c(sc3nc(N4CCCCC4)c4c(c32)CC(C)(C)OC4)c1=O.
What is the InChIKey of 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is OTNHEWAJWRLYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-26(2)13-16-17(14-33-26)23(29-11-7-4-8-12-29)28-24-20(16)21-22(34-24)25(31)30(15-27-21)18-9-5-6-10-19(18)32-3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3.
What are the key properties of 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 476.60 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 143487650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).