(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

C21H19N7S — CID 28629800

IUPAC(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESc1cncc(CN2CN=C3N[C@@H](c4cccs4)n4c(nc5ccccc54)N3C2)c1
InChIInChI=1S/C21H19N7S/c1-2-7-17-16(6-1)24-21-27-14-26(12-15-5-3-9-22-11-15)13-23-20(27)25-19(28(17)21)18-8-4-10-29-18/h1-11,19H,12-14H2,(H,23,25)/t19-/m1/s1
InChIKeyJOFXUNJXQNTCRM-LJQANCHMSA-N
MW401.50 g/mol
LogP3.24
Rot. Bonds3

About (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (PubChem CID 28629800) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

Molecular Properties

Compound Name(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
PubChem CID28629800
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESc1cncc(CN2CN=C3N[C@@H](c4cccs4)n4c(nc5ccccc54)N3C2)c1
InChIInChI=1S/C21H19N7S/c1-2-7-17-16(6-1)24-21-27-14-26(12-15-5-3-9-22-11-15)13-23-20(27)25-19(28(17)21)18-8-4-10-29-18/h1-11,19H,12-14H2,(H,23,25)/t19-/m1/s1
InChIKeyJOFXUNJXQNTCRM-LJQANCHMSA-N
XLogP3.24
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene with MolForge

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Related Compounds

4-(2-methoxyethyl)-9-pyridin-3-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17229493
(9R)-4-(furan-2-ylmethyl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629029
N,N-dimethyl-4-[(9S)-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-9-yl]aniline
CID 28629197
9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(furan-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66501962
9-(4-methoxyphenyl)-4-propan-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17198582
4-[3-[(9R)-9-(4-chlorophenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]propyl]morpholine
CID 28629040
3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
CID 29104150
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
4-(pyridin-2-ylmethyl)spiro[2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene-9,1'-cyclopentane]
CID 16653774
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-naphthalen-1-yl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 951361
(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 124677528

Frequently Asked Questions

What is the IUPAC name of (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The IUPAC name of (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (CID 28629800) is (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.
What is the SMILES notation for (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The canonical SMILES for (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is c1cncc(CN2CN=C3N[C@@H](c4cccs4)n4c(nc5ccccc54)N3C2)c1.
What is the InChIKey of (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The InChIKey is JOFXUNJXQNTCRM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N7S/c1-2-7-17-16(6-1)24-21-27-14-26(12-15-5-3-9-22-11-15)13-23-20(27)25-19(28(17)21)18-8-4-10-29-18/h1-11,19H,12-14H2,(H,23,25)/t19-/m1/s1.
What are the key properties of (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
(9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene has a molecular weight of 401.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-(pyridin-3-ylmethyl)-9-thiophen-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is sourced from PubChem (CID 28629800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).