tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate

C28H38N4O4 — CID 66919334

IUPACtert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate
SMILESCCCOc1c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cn2)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C28H38N4O4/c1-6-14-35-26-21(11-13-24-22(26)18-31-32(24)25-9-7-8-15-34-25)23-12-10-20(17-29-23)19(2)16-30-27(33)36-28(3,4)5/h10-13,17-19,25H,6-9,14-16H2,1-5H3,(H,30,33)
InChIKeyFXNDXPUGLOCMLO-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate

tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate (PubChem CID 66919334) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate
PubChem CID66919334
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate
SMILESCCCOc1c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cn2)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C28H38N4O4/c1-6-14-35-26-21(11-13-24-22(26)18-31-32(24)25-9-7-8-15-34-25)23-12-10-20(17-29-23)19(2)16-30-27(33)36-28(3,4)5/h10-13,17-19,25H,6-9,14-16H2,1-5H3,(H,30,33)
InChIKeyFXNDXPUGLOCMLO-UHFFFAOYSA-N
XLogP6.21
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate (CID 66919334) is tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate is CCCOc1c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cn2)ccc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate?
The InChIKey is FXNDXPUGLOCMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-6-14-35-26-21(11-13-24-22(26)18-31-32(24)25-9-7-8-15-34-25)23-12-10-20(17-29-23)19(2)16-30-27(33)36-28(3,4)5/h10-13,17-19,25H,6-9,14-16H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate?
tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate has a molecular weight of 494.64 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[1-(oxan-2-yl)-4-propoxyindazol-5-yl]-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 66919334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).