ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate

C30H30N4O4 — CID 57153163

IUPACethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C30H30N4O4/c1-2-38-29(35)21-6-5-7-23(18-21)32-30(36)33-28-13-12-25(26-8-3-4-9-27(26)28)22-10-11-24(31-19-22)20-34-14-16-37-17-15-34/h3-13,18-19H,2,14-17,20H2,1H3,(H2,32,33,36)
InChIKeyGNHWYXRSHRJMDP-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.55
Rot. Bonds7

About ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate

ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate (PubChem CID 57153163) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate
PubChem CID57153163
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Nameethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C30H30N4O4/c1-2-38-29(35)21-6-5-7-23(18-21)32-30(36)33-28-13-12-25(26-8-3-4-9-27(26)28)22-10-11-24(31-19-22)20-34-14-16-37-17-15-34/h3-13,18-19H,2,14-17,20H2,1H3,(H2,32,33,36)
InChIKeyGNHWYXRSHRJMDP-UHFFFAOYSA-N
XLogP5.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate (CID 57153163) is ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1.
What is the InChIKey of ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate?
The InChIKey is GNHWYXRSHRJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-2-38-29(35)21-6-5-7-23(18-21)32-30(36)33-28-13-12-25(26-8-3-4-9-27(26)28)22-10-11-24(31-19-22)20-34-14-16-37-17-15-34/h3-13,18-19H,2,14-17,20H2,1H3,(H2,32,33,36).
What are the key properties of ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate?
ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate has a molecular weight of 510.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoate is sourced from PubChem (CID 57153163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).