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

C23H24N6 — CID 169279424

IUPAC1-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
SMILESCn1nc(N)c2cc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4[C@@H]5CCC(C5)[C@H]43)ccc21
InChIInChI=1S/C23H24N6/c1-29-18-7-4-13(9-14(18)23(24)28-29)22-20-12-3-2-11(8-12)19(20)21-15-10-25-27-16(15)5-6-17(21)26-22/h4-7,9-12,19-20,22,26H,2-3,8H2,1H3,(H2,24,28)(H,25,27)/t11-,12?,19+,20-,22+/m1/s1
InChIKeyMHCNCPVEXWIYQD-ZOYBEJBFSA-N
MW384.49 g/mol
LogP4.33
Rot. Bonds1

About 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

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 (PubChem CID 169279424) has the molecular formula C23H24N6 and a molecular weight of 384.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID169279424
Molecular FormulaC23H24N6
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name1-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
SMILESCn1nc(N)c2cc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4[C@@H]5CCC(C5)[C@H]43)ccc21
InChIInChI=1S/C23H24N6/c1-29-18-7-4-13(9-14(18)23(24)28-29)22-20-12-3-2-11(8-12)19(20)21-15-10-25-27-16(15)5-6-17(21)26-22/h4-7,9-12,19-20,22,26H,2-3,8H2,1H3,(H2,24,28)(H,25,27)/t11-,12?,19+,20-,22+/m1/s1
InChIKeyMHCNCPVEXWIYQD-ZOYBEJBFSA-N
XLogP4.33
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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
(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
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
5-[(1R,2S,13R,14R,15S)-7-cyclopropylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1H-indazol-3-amine
CID 170246897
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(N)c2cc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4[C@@H]5CCC(C5)[C@H]43)ccc21.
What is the InChIKey of 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?
The InChIKey is MHCNCPVEXWIYQD-ZOYBEJBFSA-N. The full InChI is InChI=1S/C23H24N6/c1-29-18-7-4-13(9-14(18)23(24)28-29)22-20-12-3-2-11(8-12)19(20)21-15-10-25-27-16(15)5-6-17(21)26-22/h4-7,9-12,19-20,22,26H,2-3,8H2,1H3,(H2,24,28)(H,25,27)/t11-,12?,19+,20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.49 g/mol, XLogP of 4.33, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169279424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).