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-methoxyphenyl)urea

C35H47N7O5 — CID 58864223

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-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H47N7O5/c1-47-31-12-6-5-11-29(31)36-34(45)37-30(33(44)41-21-13-26(14-22-41)39-17-7-2-8-18-39)23-32(43)40-19-15-27(16-20-40)42-24-25-9-3-4-10-28(25)38-35(42)46/h3-6,9-12,26-27,30H,2,7-8,13-24H2,1H3,(H,38,46)(H2,36,37,45)/t30-/m0/s1
InChIKeyIYOHNJIOIAAHGA-PMERELPUSA-N
MW645.81 g/mol
LogP4.09
Rot. Bonds8

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-methoxyphenyl)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-methoxyphenyl)urea (PubChem CID 58864223) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 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-methoxyphenyl)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-methoxyphenyl)urea
PubChem CID58864223
Molecular FormulaC35H47N7O5
Molecular Weight645.81 g/mol
Exact Mass645.36
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-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H47N7O5/c1-47-31-12-6-5-11-29(31)36-34(45)37-30(33(44)41-21-13-26(14-22-41)39-17-7-2-8-18-39)23-32(43)40-19-15-27(16-20-40)42-24-25-9-3-4-10-28(25)38-35(42)46/h3-6,9-12,26-27,30H,2,7-8,13-24H2,1H3,(H,38,46)(H2,36,37,45)/t30-/m0/s1
InChIKeyIYOHNJIOIAAHGA-PMERELPUSA-N
XLogP4.09
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 54.09
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-methoxyphenyl)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-methoxyphenyl)urea (CID 58864223) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)urea is COc1ccccc1NC(=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-methoxyphenyl)urea?
The InChIKey is IYOHNJIOIAAHGA-PMERELPUSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-47-31-12-6-5-11-29(31)36-34(45)37-30(33(44)41-21-13-26(14-22-41)39-17-7-2-8-18-39)23-32(43)40-19-15-27(16-20-40)42-24-25-9-3-4-10-28(25)38-35(42)46/h3-6,9-12,26-27,30H,2,7-8,13-24H2,1H3,(H,38,46)(H2,36,37,45)/t30-/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-methoxyphenyl)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-methoxyphenyl)urea has a molecular weight of 645.81 g/mol, XLogP of 4.09, 8 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-methoxyphenyl)urea is sourced from PubChem (CID 58864223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).