3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide

C31H41N5O6 — CID 162506568

IUPAC3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide
SMILES[H]/N=C(/CC1(O)CCNCC1)C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)o1
InChIInChI=1S/C31H41N5O6/c1-4-21(37)8-6-5-7-9-24(35-29(39)23(32)18-31(40)12-14-33-15-13-31)30-34-19-27(42-30)22-16-20-10-11-28(38)36(2)25(20)17-26(22)41-3/h10-11,16-17,19,24,32-33,40H,4-9,12-15,18H2,1-3H3,(H,35,39)/b32-23-/t24-/m0/s1
InChIKeyHUFXPPDCJZGEFH-ZNYIPEOISA-N
MW579.70 g/mol
LogP3.81
Rot. Bonds14

About 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide

3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide (PubChem CID 162506568) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide
PubChem CID162506568
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide
SMILES[H]/N=C(/CC1(O)CCNCC1)C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)o1
InChIInChI=1S/C31H41N5O6/c1-4-21(37)8-6-5-7-9-24(35-29(39)23(32)18-31(40)12-14-33-15-13-31)30-34-19-27(42-30)22-16-20-10-11-28(38)36(2)25(20)17-26(22)41-3/h10-11,16-17,19,24,32-33,40H,4-9,12-15,18H2,1-3H3,(H,35,39)/b32-23-/t24-/m0/s1
InChIKeyHUFXPPDCJZGEFH-ZNYIPEOISA-N
XLogP3.81
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide?
The IUPAC name of 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide (CID 162506568) is 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide.
What is the SMILES notation for 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide?
The canonical SMILES for 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide is [H]/N=C(/CC1(O)CCNCC1)C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)o1.
What is the InChIKey of 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide?
The InChIKey is HUFXPPDCJZGEFH-ZNYIPEOISA-N. The full InChI is InChI=1S/C31H41N5O6/c1-4-21(37)8-6-5-7-9-24(35-29(39)23(32)18-31(40)12-14-33-15-13-31)30-34-19-27(42-30)22-16-20-10-11-28(38)36(2)25(20)17-26(22)41-3/h10-11,16-17,19,24,32-33,40H,4-9,12-15,18H2,1-3H3,(H,35,39)/b32-23-/t24-/m0/s1.
What are the key properties of 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide?
3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide has a molecular weight of 579.70 g/mol, XLogP of 3.81, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide is sourced from PubChem (CID 162506568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).