benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C28H29N5O6S — CID 118186254

IUPACbenzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C28H29N5O6S/c1-28(2,3)39-27(35)32-22-13-24-25(33(17-22)40(36,37)23-11-7-10-20(12-23)15-29)14-21(16-30-24)31-26(34)38-18-19-8-5-4-6-9-19/h4-12,14,16,22H,13,17-18H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCTNVISJMAJLYOS-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.35
Rot. Bonds6

About benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118186254) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
PubChem CID118186254
Molecular FormulaC28H29N5O6S
Molecular Weight563.64 g/mol
Exact Mass563.18
IUPAC Namebenzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C28H29N5O6S/c1-28(2,3)39-27(35)32-22-13-24-25(33(17-22)40(36,37)23-11-7-10-20(12-23)15-29)14-21(16-30-24)31-26(34)38-18-19-8-5-4-6-9-19/h4-12,14,16,22H,13,17-18H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyCTNVISJMAJLYOS-UHFFFAOYSA-N
XLogP4.35
TPSA150.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118186254) is benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2ncc(NC(=O)OCc3ccccc3)cc2N(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is CTNVISJMAJLYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-28(2,3)39-27(35)32-22-13-24-25(33(17-22)40(36,37)23-11-7-10-20(12-23)15-29)14-21(16-30-24)31-26(34)38-18-19-8-5-4-6-9-19/h4-12,14,16,22H,13,17-18H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?
benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 563.64 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(3-cyanophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118186254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).