benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate

C21H21N3O3 — CID 86759655

IUPACbenzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cn1ncc2ccc3c(c21)C=CCO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(23-21(25)27-14-16-6-3-2-4-7-16)13-24-20-17(12-22-24)9-10-19-18(20)8-5-11-26-19/h2-10,12,15H,11,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyAXRHOCPLZSKKPG-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.76
Rot. Bonds5

About benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate

benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate (PubChem CID 86759655) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate
PubChem CID86759655
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namebenzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cn1ncc2ccc3c(c21)C=CCO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(23-21(25)27-14-16-6-3-2-4-7-16)13-24-20-17(12-22-24)9-10-19-18(20)8-5-11-26-19/h2-10,12,15H,11,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyAXRHOCPLZSKKPG-HNNXBMFYSA-N
XLogP3.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 91043743
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benzyl N-[(2R)-1-(4-amino-5-carbamoylpyrazol-1-yl)propan-2-yl]carbamate
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benzyl N-pent-4-en-2-ylcarbamate
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benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate
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2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate (CID 86759655) is benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate is C[C@@H](Cn1ncc2ccc3c(c21)C=CCO3)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate?
The InChIKey is AXRHOCPLZSKKPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(23-21(25)27-14-16-6-3-2-4-7-16)13-24-20-17(12-22-24)9-10-19-18(20)8-5-11-26-19/h2-10,12,15H,11,13-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate has a molecular weight of 363.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(7H-pyrano[2,3-g]indazol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 86759655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).