tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate

C27H32N4O3 — CID 66919283

IUPACtert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2C#N)cc1
InChIInChI=1S/C27H32N4O3/c1-18(16-29-26(32)34-27(2,3)4)19-8-10-20(11-9-19)21-12-13-24-23(22(21)15-28)17-31(30-24)25-7-5-6-14-33-25/h8-13,17-18,25H,5-7,14,16H2,1-4H3,(H,29,32)
InChIKeyZSUXTZUKNJBKHD-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate

tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate (PubChem CID 66919283) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
PubChem CID66919283
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nametert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2C#N)cc1
InChIInChI=1S/C27H32N4O3/c1-18(16-29-26(32)34-27(2,3)4)19-8-10-20(11-9-19)21-12-13-24-23(22(21)15-28)17-31(30-24)25-7-5-6-14-33-25/h8-13,17-18,25H,5-7,14,16H2,1-4H3,(H,29,32)
InChIKeyZSUXTZUKNJBKHD-UHFFFAOYSA-N
XLogP5.90
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-(1H-pyrazol-5-yl)indazol-5-yl]phenyl]propyl]carbamate
CID 66919510
tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate
CID 23134465
tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate
CID 66919334
tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
CID 140775204
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
methyl 2-[5-amino-2-(oxan-2-yl)indazol-4-yl]acetate
CID 23134409
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
CID 170610037
tert-butyl N-[2-[4-(2-methoxyethyl)phenyl]propyl]carbamate
CID 174316953
tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
CID 171549687
tert-butyl N-[3-[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[3,4-c]quinolin-2-yl]propyl]carbamate
CID 155679613
5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
CID 97052372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate (CID 66919283) is tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
The InChIKey is ZSUXTZUKNJBKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-18(16-29-26(32)34-27(2,3)4)19-8-10-20(11-9-19)21-12-13-24-23(22(21)15-28)17-31(30-24)25-7-5-6-14-33-25/h8-13,17-18,25H,5-7,14,16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-cyano-2-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 66919283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).