[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid

C38H44N12O6 — CID 118869442

IUPAC[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid
SMILESC[C@@H]1COCCN1c1cc(OCCCN(C(=O)O)C(CN)Oc2cc(N3CCOC[C@H]3C)nc3c(-c4ccn[nH]4)nccc23)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C38H44N12O6/c1-23-21-53-16-13-48(23)31-18-29(25-4-8-40-36(34(25)44-31)27-6-10-42-46-27)55-15-3-12-50(38(51)52)33(20-39)56-30-19-32(49-14-17-54-22-24(49)2)45-35-26(30)5-9-41-37(35)28-7-11-43-47-28/h4-11,18-19,23-24,33H,3,12-17,20-22,39H2,1-2H3,(H,42,46)(H,43,47)(H,51,52)/t23-,24-,33?/m1/s1
InChIKeyHNFCXESPUZAJMQ-HRPAVAKOSA-N
MW764.85 g/mol
LogP3.92
Rot. Bonds13

About [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid

[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid (PubChem CID 118869442) has the molecular formula C38H44N12O6 and a molecular weight of 764.85 g/mol. Its IUPAC name is [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid
PubChem CID118869442
Molecular FormulaC38H44N12O6
Molecular Weight764.85 g/mol
Exact Mass764.35
IUPAC Name[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid
SMILESC[C@@H]1COCCN1c1cc(OCCCN(C(=O)O)C(CN)Oc2cc(N3CCOC[C@H]3C)nc3c(-c4ccn[nH]4)nccc23)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C38H44N12O6/c1-23-21-53-16-13-48(23)31-18-29(25-4-8-40-36(34(25)44-31)27-6-10-42-46-27)55-15-3-12-50(38(51)52)33(20-39)56-30-19-32(49-14-17-54-22-24(49)2)45-35-26(30)5-9-41-37(35)28-7-11-43-47-28/h4-11,18-19,23-24,33H,3,12-17,20-22,39H2,1-2H3,(H,42,46)(H,43,47)(H,51,52)/t23-,24-,33?/m1/s1
InChIKeyHNFCXESPUZAJMQ-HRPAVAKOSA-N
XLogP3.92
TPSA218.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid?
The IUPAC name of [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid (CID 118869442) is [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid.
What is the SMILES notation for [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid?
The canonical SMILES for [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid is C[C@@H]1COCCN1c1cc(OCCCN(C(=O)O)C(CN)Oc2cc(N3CCOC[C@H]3C)nc3c(-c4ccn[nH]4)nccc23)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid?
The InChIKey is HNFCXESPUZAJMQ-HRPAVAKOSA-N. The full InChI is InChI=1S/C38H44N12O6/c1-23-21-53-16-13-48(23)31-18-29(25-4-8-40-36(34(25)44-31)27-6-10-42-46-27)55-15-3-12-50(38(51)52)33(20-39)56-30-19-32(49-14-17-54-22-24(49)2)45-35-26(30)5-9-41-37(35)28-7-11-43-47-28/h4-11,18-19,23-24,33H,3,12-17,20-22,39H2,1-2H3,(H,42,46)(H,43,47)(H,51,52)/t23-,24-,33?/m1/s1.
What are the key properties of [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid?
[2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid has a molecular weight of 764.85 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethyl]-[3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propyl]carbamic acid is sourced from PubChem (CID 118869442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).