(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

C22H21N5 — CID 170247334

IUPAC(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1cc2cn[nH]c2cc1[C@@H]1Nc2ccc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@@H]12
InChIInChI=1S/C22H21N5/c1-2-12-7-11(1)19-20(12)22(13-3-4-14-9-23-27-18(14)8-13)25-17-6-5-16-15(21(17)19)10-24-26-16/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,23,27)(H,24,26)/t11?,12?,19-,20+,22-/m0/s1
InChIKeyKSZJXSBTQAYMHP-MDUYRWAASA-N
MW355.44 g/mol
LogP4.74
Rot. Bonds1

About (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene

(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (PubChem CID 170247334) has the molecular formula C22H21N5 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.

Molecular Properties

Compound Name(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
PubChem CID170247334
Molecular FormulaC22H21N5
Molecular Weight355.44 g/mol
Exact Mass355.18
IUPAC Name(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
SMILESc1cc2cn[nH]c2cc1[C@@H]1Nc2ccc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@@H]12
InChIInChI=1S/C22H21N5/c1-2-12-7-11(1)19-20(12)22(13-3-4-14-9-23-27-18(14)8-13)25-17-6-5-16-15(21(17)19)10-24-26-16/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,23,27)(H,24,26)/t11?,12?,19-,20+,22-/m0/s1
InChIKeyKSZJXSBTQAYMHP-MDUYRWAASA-N
XLogP4.74
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene with MolForge

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Related Compounds

13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536

Frequently Asked Questions

What is the IUPAC name of (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The IUPAC name of (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene (CID 170247334) is (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene.
What is the SMILES notation for (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The canonical SMILES for (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is c1cc2cn[nH]c2cc1[C@@H]1Nc2ccc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@@H]12.
What is the InChIKey of (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
The InChIKey is KSZJXSBTQAYMHP-MDUYRWAASA-N. The full InChI is InChI=1S/C22H21N5/c1-2-12-7-11(1)19-20(12)22(13-3-4-14-9-23-27-18(14)8-13)25-17-6-5-16-15(21(17)19)10-24-26-16/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,23,27)(H,24,26)/t11?,12?,19-,20+,22-/m0/s1.
What are the key properties of (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene?
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene has a molecular weight of 355.44 g/mol, XLogP of 4.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene is sourced from PubChem (CID 170247334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).