N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide

C29H33ClN4O5 — CID 70105354

IUPACN-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(CC3OCC3[C@@H]3COCN3)cc(CC3CCOCC3)cc2c1=O
InChIInChI=1S/C29H33ClN4O5/c30-21-3-1-18(2-4-21)13-31-29(36)27-28(35)22-11-19(9-17-5-7-37-8-6-17)10-20(26(22)33-34-27)12-25-23(14-39-25)24-15-38-16-32-24/h1-4,10-11,17,23-25,32H,5-9,12-16H2,(H,31,36)(H,33,35)/t23?,24-,25?/m0/s1
InChIKeyDEYJNJSIFKBHJT-BQCMWAFGSA-N
MW553.06 g/mol
LogP2.98
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 70105354) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID70105354
Molecular FormulaC29H33ClN4O5
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(CC3OCC3[C@@H]3COCN3)cc(CC3CCOCC3)cc2c1=O
InChIInChI=1S/C29H33ClN4O5/c30-21-3-1-18(2-4-21)13-31-29(36)27-28(35)22-11-19(9-17-5-7-37-8-6-17)10-20(26(22)33-34-27)12-25-23(14-39-25)24-15-38-16-32-24/h1-4,10-11,17,23-25,32H,5-9,12-16H2,(H,31,36)(H,33,35)/t23?,24-,25?/m0/s1
InChIKeyDEYJNJSIFKBHJT-BQCMWAFGSA-N
XLogP2.98
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide (CID 70105354) is N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1n[nH]c2c(CC3OCC3[C@@H]3COCN3)cc(CC3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is DEYJNJSIFKBHJT-BQCMWAFGSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c30-21-3-1-18(2-4-21)13-31-29(36)27-28(35)22-11-19(9-17-5-7-37-8-6-17)10-20(26(22)33-34-27)12-25-23(14-39-25)24-15-38-16-32-24/h1-4,10-11,17,23-25,32H,5-9,12-16H2,(H,31,36)(H,33,35)/t23?,24-,25?/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-8-[[3-[(4R)-1,3-oxazolidin-4-yl]oxetan-2-yl]methyl]-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 70105354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).