5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one

C33H34N8O4 — CID 156853493

IUPAC5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
SMILESCOc1ccc(-c2cc(CN(CC(=O)N3CC(=O)N(Cc4cccc5ncccc45)CC3N)NCc3ccccc3)on2)nc1
InChIInChI=1S/C33H34N8O4/c1-44-25-12-13-29(36-17-25)30-15-26(45-38-30)19-40(37-16-23-7-3-2-4-8-23)21-33(43)41-22-32(42)39(20-31(41)34)18-24-9-5-11-28-27(24)10-6-14-35-28/h2-15,17,31,37H,16,18-22,34H2,1H3
InChIKeyBPZDCRDNFZNYOB-UHFFFAOYSA-N
MW606.69 g/mol
LogP2.96
Rot. Bonds11

About 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one

5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one (PubChem CID 156853493) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
PubChem CID156853493
Molecular FormulaC33H34N8O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one
SMILESCOc1ccc(-c2cc(CN(CC(=O)N3CC(=O)N(Cc4cccc5ncccc45)CC3N)NCc3ccccc3)on2)nc1
InChIInChI=1S/C33H34N8O4/c1-44-25-12-13-29(36-17-25)30-15-26(45-38-30)19-40(37-16-23-7-3-2-4-8-23)21-33(43)41-22-32(42)39(20-31(41)34)18-24-9-5-11-28-27(24)10-6-14-35-28/h2-15,17,31,37H,16,18-22,34H2,1H3
InChIKeyBPZDCRDNFZNYOB-UHFFFAOYSA-N
XLogP2.96
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The IUPAC name of 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one (CID 156853493) is 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one.
What is the SMILES notation for 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The canonical SMILES for 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one is COc1ccc(-c2cc(CN(CC(=O)N3CC(=O)N(Cc4cccc5ncccc45)CC3N)NCc3ccccc3)on2)nc1.
What is the InChIKey of 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
The InChIKey is BPZDCRDNFZNYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O4/c1-44-25-12-13-29(36-17-25)30-15-26(45-38-30)19-40(37-16-23-7-3-2-4-8-23)21-33(43)41-22-32(42)39(20-31(41)34)18-24-9-5-11-28-27(24)10-6-14-35-28/h2-15,17,31,37H,16,18-22,34H2,1H3.
What are the key properties of 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one?
5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one has a molecular weight of 606.69 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-[(benzylamino)-[[3-(5-methoxy-2-pyridinyl)-1,2-oxazol-5-yl]methyl]amino]acetyl]-1-(quinolin-5-ylmethyl)piperazin-2-one is sourced from PubChem (CID 156853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).