1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea

C36H49N7O5 — CID 58864283

IUPAC1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H49N7O5/c1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47/h4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1
InChIKeyJZLNWJMMMDUFSA-HKBQPEDESA-N
MW659.83 g/mol
LogP4.48
Rot. Bonds9

About 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea (PubChem CID 58864283) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea
PubChem CID58864283
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Name1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H49N7O5/c1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47/h4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1
InChIKeyJZLNWJMMMDUFSA-HKBQPEDESA-N
XLogP4.48
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea (CID 58864283) is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea?
The InChIKey is JZLNWJMMMDUFSA-HKBQPEDESA-N. The full InChI is InChI=1S/C36H49N7O5/c1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47/h4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46)/t31-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea?
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea has a molecular weight of 659.83 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 58864283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).