N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide

C28H29N5O2 — CID 171537576

IUPACN-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C28H29N5O2/c1-16-10-18(4-6-23(16)28(34)31-26-12-20-11-19(26)15-30-20)25-13-22(8-9-29-25)35-21-5-7-24-17(2)32-33(3)27(24)14-21/h4-10,13-14,19-20,26,30H,11-12,15H2,1-3H3,(H,31,34)/t19-,20-,26-/m0/s1
InChIKeyALZGOBYFVKWTHA-DYLHXGEVSA-N
MW467.57 g/mol
LogP4.52
Rot. Bonds5

About N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide

N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide (PubChem CID 171537576) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide
PubChem CID171537576
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C28H29N5O2/c1-16-10-18(4-6-23(16)28(34)31-26-12-20-11-19(26)15-30-20)25-13-22(8-9-29-25)35-21-5-7-24-17(2)32-33(3)27(24)14-21/h4-10,13-14,19-20,26,30H,11-12,15H2,1-3H3,(H,31,34)/t19-,20-,26-/m0/s1
InChIKeyALZGOBYFVKWTHA-DYLHXGEVSA-N
XLogP4.52
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide (CID 171537576) is N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide is Cc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide?
The InChIKey is ALZGOBYFVKWTHA-DYLHXGEVSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-16-10-18(4-6-23(16)28(34)31-26-12-20-11-19(26)15-30-20)25-13-22(8-9-29-25)35-21-5-7-24-17(2)32-33(3)27(24)14-21/h4-10,13-14,19-20,26,30H,11-12,15H2,1-3H3,(H,31,34)/t19-,20-,26-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide?
N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 171537576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).