benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate

C34H37N7O5 — CID 86726938

IUPACbenzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C34H37N7O5/c1-21-18-40(19-25(35)32(21)43)29-12-13-36-17-28(29)38-33(44)31-27(39-34(45)46-20-22-7-3-2-4-8-22)15-23-10-11-24(16-26(23)37-31)41-14-6-5-9-30(41)42/h2-4,7-8,10-13,15-17,21,25,32,43H,5-6,9,14,18-20,35H2,1H3,(H,38,44)(H,39,45)/t21-,25+,32+/m0/s1
InChIKeyUNCLCGWVXUHOMW-JOTCCJEHSA-N
MW623.71 g/mol
LogP4.29
Rot. Bonds7

About benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate

benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate (PubChem CID 86726938) has the molecular formula C34H37N7O5 and a molecular weight of 623.71 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
PubChem CID86726938
Molecular FormulaC34H37N7O5
Molecular Weight623.71 g/mol
Exact Mass623.29
IUPAC Namebenzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C34H37N7O5/c1-21-18-40(19-25(35)32(21)43)29-12-13-36-17-28(29)38-33(44)31-27(39-34(45)46-20-22-7-3-2-4-8-22)15-23-10-11-24(16-26(23)37-31)41-14-6-5-9-30(41)42/h2-4,7-8,10-13,15-17,21,25,32,43H,5-6,9,14,18-20,35H2,1H3,(H,38,44)(H,39,45)/t21-,25+,32+/m0/s1
InChIKeyUNCLCGWVXUHOMW-JOTCCJEHSA-N
XLogP4.29
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate (CID 86726938) is benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCCCC4=O)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate?
The InChIKey is UNCLCGWVXUHOMW-JOTCCJEHSA-N. The full InChI is InChI=1S/C34H37N7O5/c1-21-18-40(19-25(35)32(21)43)29-12-13-36-17-28(29)38-33(44)31-27(39-34(45)46-20-22-7-3-2-4-8-22)15-23-10-11-24(16-26(23)37-31)41-14-6-5-9-30(41)42/h2-4,7-8,10-13,15-17,21,25,32,43H,5-6,9,14,18-20,35H2,1H3,(H,38,44)(H,39,45)/t21-,25+,32+/m0/s1.
What are the key properties of benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate?
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate has a molecular weight of 623.71 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate is sourced from PubChem (CID 86726938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).