10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C23H22N10 — CID 98337502

IUPAC10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-n2ncc3c2ncn2nc(C45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1
InChIInChI=1S/C23H22N10/c1-2-4-17(5-3-1)32-19-18(11-26-32)20-28-21(29-31(20)14-24-19)22-7-15-6-16(8-22)10-23(9-15,12-22)33-27-13-25-30-33/h1-5,11,13-16H,6-10,12H2/t15-,16-,22?,23?/m1/s1
InChIKeyUBTRKVIBOGIAKP-SNTCSEMISA-N
MW438.50 g/mol
LogP2.70
Rot. Bonds3

About 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 98337502) has the molecular formula C23H22N10 and a molecular weight of 438.50 g/mol. Its IUPAC name is 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID98337502
Molecular FormulaC23H22N10
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-n2ncc3c2ncn2nc(C45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1
InChIInChI=1S/C23H22N10/c1-2-4-17(5-3-1)32-19-18(11-26-32)20-28-21(29-31(20)14-24-19)22-7-15-6-16(8-22)10-23(9-15,12-22)33-27-13-25-30-33/h1-5,11,13-16H,6-10,12H2/t15-,16-,22?,23?/m1/s1
InChIKeyUBTRKVIBOGIAKP-SNTCSEMISA-N
XLogP2.70
TPSA104.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

10-methyl-4-[3-(5-phenyltetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776675
10-methyl-4-[3-(5-methyltetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776666
4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571435
4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 78364887
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392458
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19585151
4-(5-methyl-1H-pyrazol-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571448
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573430
4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582237
4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19584175
4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392345

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 98337502) is 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1ccc(-n2ncc3c2ncn2nc(C45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1.
What is the InChIKey of 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is UBTRKVIBOGIAKP-SNTCSEMISA-N. The full InChI is InChI=1S/C23H22N10/c1-2-4-17(5-3-1)32-19-18(11-26-32)20-28-21(29-31(20)14-24-19)22-7-15-6-16(8-22)10-23(9-15,12-22)33-27-13-25-30-33/h1-5,11,13-16H,6-10,12H2/t15-,16-,22?,23?/m1/s1.
What are the key properties of 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 438.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-4-[(5R,7R)-3-(tetrazol-2-yl)-1-adamantyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 98337502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).