1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C29H37FN8 — CID 66995223

IUPAC1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCC(N7CCCC7)CC6)c(F)c5)nc4N)nc3[C@@H]1C2
InChIInChI=1S/C29H37FN8/c1-29(2)19-15-18-5-8-25(33-26(18)22(29)16-19)38-27(31)34-28(35-38)32-20-6-7-24(23(30)17-20)37-13-9-21(10-14-37)36-11-3-4-12-36/h5-8,17,19,21-22H,3-4,9-16H2,1-2H3,(H3,31,32,34,35)/t19-,22-/m0/s1
InChIKeyNYHZMNAUZSWQQC-UGKGYDQZSA-N
MW516.67 g/mol
LogP4.88
Rot. Bonds5

About 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66995223) has the molecular formula C29H37FN8 and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID66995223
Molecular FormulaC29H37FN8
Molecular Weight516.67 g/mol
Exact Mass516.31
IUPAC Name1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCC(N7CCCC7)CC6)c(F)c5)nc4N)nc3[C@@H]1C2
InChIInChI=1S/C29H37FN8/c1-29(2)19-15-18-5-8-25(33-26(18)22(29)16-19)38-27(31)34-28(35-38)32-20-6-7-24(23(30)17-20)37-13-9-21(10-14-37)36-11-3-4-12-36/h5-8,17,19,21-22H,3-4,9-16H2,1-2H3,(H3,31,32,34,35)/t19-,22-/m0/s1
InChIKeyNYHZMNAUZSWQQC-UGKGYDQZSA-N
XLogP4.88
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 66995223) is 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is CC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCC(N7CCCC7)CC6)c(F)c5)nc4N)nc3[C@@H]1C2.
What is the InChIKey of 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is NYHZMNAUZSWQQC-UGKGYDQZSA-N. The full InChI is InChI=1S/C29H37FN8/c1-29(2)19-15-18-5-8-25(33-26(18)22(29)16-19)38-27(31)34-28(35-38)32-20-6-7-24(23(30)17-20)37-13-9-21(10-14-37)36-11-3-4-12-36/h5-8,17,19,21-22H,3-4,9-16H2,1-2H3,(H3,31,32,34,35)/t19-,22-/m0/s1.
What are the key properties of 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 516.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66995223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).