13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C27H34N8S — CID 17022242

IUPAC13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(CC56CC7CC(C5)CC(n5ncnn5)(C7)C6)nc4c23)C1
InChIInChI=1S/C27H34N8S/c1-25(2,3)18-4-5-19-20(7-18)36-24-22(19)23-31-21(32-34(23)15-28-24)12-26-8-16-6-17(9-26)11-27(10-16,13-26)35-30-14-29-33-35/h14-18H,4-13H2,1-3H3
InChIKeyQDSORBDUGQOSAX-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.01
Rot. Bonds3

About 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 17022242) has the molecular formula C27H34N8S and a molecular weight of 502.69 g/mol. Its IUPAC name is 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID17022242
Molecular FormulaC27H34N8S
Molecular Weight502.69 g/mol
Exact Mass502.26
IUPAC Name13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(CC56CC7CC(C5)CC(n5ncnn5)(C7)C6)nc4c23)C1
InChIInChI=1S/C27H34N8S/c1-25(2,3)18-4-5-19-20(7-18)36-24-22(19)23-31-21(32-34(23)15-28-24)12-26-8-16-6-17(9-26)11-27(10-16,13-26)35-30-14-29-33-35/h14-18H,4-13H2,1-3H3
InChIKeyQDSORBDUGQOSAX-UHFFFAOYSA-N
XLogP5.01
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 98421778
13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573541
(13R)-13-tert-butyl-4-[(4-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2002516
(13R)-13-tert-butyl-4-[(2-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2026256
(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 40906600
(Z)-N-[[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]methoxy]-1-(4-methoxyphenyl)methanimine
CID 41027000
13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
13-(2-methylbutan-2-yl)-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573451
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317
13-tert-butyl-4-(4-chloro-1-ethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573531
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4973233
13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573439

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 17022242) is 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC(C)(C)C1CCc2c(sc3ncn4nc(CC56CC7CC(C5)CC(n5ncnn5)(C7)C6)nc4c23)C1.
What is the InChIKey of 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is QDSORBDUGQOSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8S/c1-25(2,3)18-4-5-19-20(7-18)36-24-22(19)23-31-21(32-34(23)15-28-24)12-26-8-16-6-17(9-26)11-27(10-16,13-26)35-30-14-29-33-35/h14-18H,4-13H2,1-3H3.
What are the key properties of 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 502.69 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 17022242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).