1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea

C37H42N6O4 — CID 23003100

IUPAC1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCCN(CC)Cc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(Nc4c(NC)c(=O)c4=O)c3OC)c3ccccc23)cn1
InChIInChI=1S/C37H42N6O4/c1-8-43(9-2)21-24-15-14-22(20-39-24)25-16-17-28(27-13-11-10-12-26(25)27)41-36(46)42-30-19-23(37(3,4)5)18-29(35(30)47-7)40-32-31(38-6)33(44)34(32)45/h10-20,38,40H,8-9,21H2,1-7H3,(H2,41,42,46)
InChIKeyHWIZMDGPVOSGAP-UHFFFAOYSA-N
MW634.78 g/mol
LogP7.07
Rot. Bonds11

About 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 23003100) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID23003100
Molecular FormulaC37H42N6O4
Molecular Weight634.78 g/mol
Exact Mass634.33
IUPAC Name1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCCN(CC)Cc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(Nc4c(NC)c(=O)c4=O)c3OC)c3ccccc23)cn1
InChIInChI=1S/C37H42N6O4/c1-8-43(9-2)21-24-15-14-22(20-39-24)25-16-17-28(27-13-11-10-12-26(25)27)41-36(46)42-30-19-23(37(3,4)5)18-29(35(30)47-7)40-32-31(38-6)33(44)34(32)45/h10-20,38,40H,8-9,21H2,1-7H3,(H2,41,42,46)
InChIKeyHWIZMDGPVOSGAP-UHFFFAOYSA-N
XLogP7.07
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 23003100) is 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea is CCN(CC)Cc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(Nc4c(NC)c(=O)c4=O)c3OC)c3ccccc23)cn1.
What is the InChIKey of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is HWIZMDGPVOSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-8-43(9-2)21-24-15-14-22(20-39-24)25-16-17-28(27-13-11-10-12-26(25)27)41-36(46)42-30-19-23(37(3,4)5)18-29(35(30)47-7)40-32-31(38-6)33(44)34(32)45/h10-20,38,40H,8-9,21H2,1-7H3,(H2,41,42,46).
What are the key properties of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 634.78 g/mol, XLogP of 7.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(diethylaminomethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 23003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).