tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate

C27H35N7O4 — CID 67472668

IUPACtert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate
SMILESCCCNc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)no2)cc1N
InChIInChI=1S/C27H35N7O4/c1-5-10-29-24-21(28)14-20(15-30-24)25-32-23(33-38-25)19-7-6-17-8-11-34(12-9-18(17)13-19)22(35)16-31-26(36)37-27(2,3)4/h6-7,13-15H,5,8-12,16,28H2,1-4H3,(H,29,30)(H,31,36)
InChIKeyFOBFBNFXEPTMHE-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate (PubChem CID 67472668) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate
PubChem CID67472668
Molecular FormulaC27H35N7O4
Molecular Weight521.62 g/mol
Exact Mass521.28
IUPAC Nametert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate
SMILESCCCNc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)no2)cc1N
InChIInChI=1S/C27H35N7O4/c1-5-10-29-24-21(28)14-20(15-30-24)25-32-23(33-38-25)19-7-6-17-8-11-34(12-9-18(17)13-19)22(35)16-31-26(36)37-27(2,3)4/h6-7,13-15H,5,8-12,16,28H2,1-4H3,(H,29,30)(H,31,36)
InChIKeyFOBFBNFXEPTMHE-UHFFFAOYSA-N
XLogP3.65
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate (CID 67472668) is tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate is CCCNc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)no2)cc1N.
What is the InChIKey of tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate?
The InChIKey is FOBFBNFXEPTMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-5-10-29-24-21(28)14-20(15-30-24)25-32-23(33-38-25)19-7-6-17-8-11-34(12-9-18(17)13-19)22(35)16-31-26(36)37-27(2,3)4/h6-7,13-15H,5,8-12,16,28H2,1-4H3,(H,29,30)(H,31,36).
What are the key properties of tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-[5-[5-amino-6-(propylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67472668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).