Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate

C33H35N7O6 — CID 86726943

IUPACbenzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
SMILESC[C@H]1CN(C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=C(C=C4C=CC(=CC4=N3)N5CCOCC5=O)NC(=O)OCC6=CC=CC=C6
InChIInChI=1S/C33H35N7O6/c1-20-16-39(17-24(34)31(20)42)28-9-10-35-15-27(28)37-32(43)30-26(38-33(44)46-18-21-5-3-2-4-6-21)13-22-7-8-23(14-25(22)36-30)40-11-12-45-19-29(40)41/h2-10,13-15,20,24,31,42H,11-12,16-19,34H2,1H3,(H,37,43)(H,38,44)/t20-,24+,31+/m0/s1
InChIKeyLYIPOHLNAGNWRU-XGJUZPKFSA-N
MW625.70 g/mol
LogP2.10
Rot. Bonds8

About Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate

Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate (PubChem CID 86726943) has the molecular formula C33H35N7O6 and a molecular weight of 625.70 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-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate.

Molecular Properties

Compound NameBenzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
PubChem CID86726943
Molecular FormulaC33H35N7O6
Molecular Weight625.70 g/mol
Exact Mass625.26
IUPAC Namebenzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
SMILESC[C@H]1CN(C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=C(C=C4C=CC(=CC4=N3)N5CCOCC5=O)NC(=O)OCC6=CC=CC=C6
InChIInChI=1S/C33H35N7O6/c1-20-16-39(17-24(34)31(20)42)28-9-10-35-15-27(28)37-32(43)30-26(38-33(44)46-18-21-5-3-2-4-6-21)13-22-7-8-23(14-25(22)36-30)40-11-12-45-19-29(40)41/h2-10,13-15,20,24,31,42H,11-12,16-19,34H2,1H3,(H,37,43)(H,38,44)/t20-,24+,31+/m0/s1
InChIKeyLYIPOHLNAGNWRU-XGJUZPKFSA-N
XLogP2.10
TPSA172.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity1060

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.70
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate?
The IUPAC name of Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate (CID 86726943) is benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate.
What is the SMILES notation for Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate?
The canonical SMILES for Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate is C[C@H]1CN(C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=C(C=C4C=CC(=CC4=N3)N5CCOCC5=O)NC(=O)OCC6=CC=CC=C6.
What is the InChIKey of Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate?
The InChIKey is LYIPOHLNAGNWRU-XGJUZPKFSA-N. The full InChI is InChI=1S/C33H35N7O6/c1-20-16-39(17-24(34)31(20)42)28-9-10-35-15-27(28)37-32(43)30-26(38-33(44)46-18-21-5-3-2-4-6-21)13-22-7-8-23(14-25(22)36-30)40-11-12-45-19-29(40)41/h2-10,13-15,20,24,31,42H,11-12,16-19,34H2,1H3,(H,37,43)(H,38,44)/t20-,24+,31+/m0/s1.
What are the key properties of Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate?
Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate has a molecular weight of 625.70 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl [2-[({4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate is sourced from PubChem (CID 86726943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).