1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate

C30H33N5O3 — CID 174598908

IUPAC1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate
SMILESCC(OC(=O)C(N)Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C1CNCCO1
InChIInChI=1S/C30H33N5O3/c1-20(28-18-32-12-13-37-28)38-30(36)26(31)15-21-6-10-24(11-7-21)27-17-35-29(19-33-27)34-16-22-8-9-23-4-2-3-5-25(23)14-22/h2-11,14,17,19-20,26,28,32H,12-13,15-16,18,31H2,1H3,(H,34,35)
InChIKeyIGTRRVRNSABRNK-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.70
Rot. Bonds9

About 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate

1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate (PubChem CID 174598908) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Name1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate
PubChem CID174598908
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate
SMILESCC(OC(=O)C(N)Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C1CNCCO1
InChIInChI=1S/C30H33N5O3/c1-20(28-18-32-12-13-37-28)38-30(36)26(31)15-21-6-10-24(11-7-21)27-17-35-29(19-33-27)34-16-22-8-9-23-4-2-3-5-25(23)14-22/h2-11,14,17,19-20,26,28,32H,12-13,15-16,18,31H2,1H3,(H,34,35)
InChIKeyIGTRRVRNSABRNK-UHFFFAOYSA-N
XLogP3.70
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate?
The IUPAC name of 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate (CID 174598908) is 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate.
What is the SMILES notation for 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate?
The canonical SMILES for 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate is CC(OC(=O)C(N)Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C1CNCCO1.
What is the InChIKey of 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate?
The InChIKey is IGTRRVRNSABRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-20(28-18-32-12-13-37-28)38-30(36)26(31)15-21-6-10-24(11-7-21)27-17-35-29(19-33-27)34-16-22-8-9-23-4-2-3-5-25(23)14-22/h2-11,14,17,19-20,26,28,32H,12-13,15-16,18,31H2,1H3,(H,34,35).
What are the key properties of 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate?
1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate has a molecular weight of 511.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-2-ylethyl 2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoate is sourced from PubChem (CID 174598908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).