benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate

C27H28N4O3 — CID 171792117

IUPACbenzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cc(-c2cnn(C3CCCCO3)c2)nc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-19(29-27(32)34-18-20-9-3-2-4-10-20)23-15-25(30-24-12-6-5-11-22(23)24)21-16-28-31(17-21)26-13-7-8-14-33-26/h2-6,9-12,15-17,19,26H,7-8,13-14,18H2,1H3,(H,29,32)/t19-,26?/m1/s1
InChIKeyUAHOIABIJGIOCO-ICCFGIFFSA-N
MW456.55 g/mol
LogP5.78
Rot. Bonds6

About benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate

benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate (PubChem CID 171792117) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate
PubChem CID171792117
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namebenzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cc(-c2cnn(C3CCCCO3)c2)nc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-19(29-27(32)34-18-20-9-3-2-4-10-20)23-15-25(30-24-12-6-5-11-22(23)24)21-16-28-31(17-21)26-13-7-8-14-33-26/h2-6,9-12,15-17,19,26H,7-8,13-14,18H2,1H3,(H,29,32)/t19-,26?/m1/s1
InChIKeyUAHOIABIJGIOCO-ICCFGIFFSA-N
XLogP5.78
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate (CID 171792117) is benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)c1cc(-c2cnn(C3CCCCO3)c2)nc2ccccc12.
What is the InChIKey of benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate?
The InChIKey is UAHOIABIJGIOCO-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19(29-27(32)34-18-20-9-3-2-4-10-20)23-15-25(30-24-12-6-5-11-22(23)24)21-16-28-31(17-21)26-13-7-8-14-33-26/h2-6,9-12,15-17,19,26H,7-8,13-14,18H2,1H3,(H,29,32)/t19-,26?/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate?
benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate is sourced from PubChem (CID 171792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).