[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate

C34H38N4O6 — CID 10188874

IUPAC[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC
InChIInChI=1S/C34H38N4O6/c1-34(2,3)23-18-29(31(41-4)30(19-23)44-33(40)42-5)37-32(39)36-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(35-20-22)21-38-14-16-43-17-15-38/h6-13,18-20H,14-17,21H2,1-5H3,(H2,36,37,39)
InChIKeyPGVIJBWILIUMDM-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.83
Rot. Bonds7

About [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate

[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate (PubChem CID 10188874) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
PubChem CID10188874
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC
InChIInChI=1S/C34H38N4O6/c1-34(2,3)23-18-29(31(41-4)30(19-23)44-33(40)42-5)37-32(39)36-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(35-20-22)21-38-14-16-43-17-15-38/h6-13,18-20H,14-17,21H2,1-5H3,(H2,36,37,39)
InChIKeyPGVIJBWILIUMDM-UHFFFAOYSA-N
XLogP6.83
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?
The IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate (CID 10188874) is [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate.
What is the SMILES notation for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?
The canonical SMILES for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate is COC(=O)Oc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.
What is the InChIKey of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?
The InChIKey is PGVIJBWILIUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-34(2,3)23-18-29(31(41-4)30(19-23)44-33(40)42-5)37-32(39)36-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(35-20-22)21-38-14-16-43-17-15-38/h6-13,18-20H,14-17,21H2,1-5H3,(H2,36,37,39).
What are the key properties of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?
[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate has a molecular weight of 598.70 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate is sourced from PubChem (CID 10188874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).