but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H44N4O7 — CID 68923528

IUPACbut-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H40N4O3.C4H4O4/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25;5-3(6)1-2-4(7)8/h7,9,20,25H,3-6,8,10-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZYDDMRXWMVOMON-UHFFFAOYSA-N
MW572.70 g/mol
LogP3.61
Rot. Bonds10

About but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 68923528) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID68923528
Molecular FormulaC30H44N4O7
Molecular Weight572.70 g/mol
Exact Mass572.32
IUPAC Namebut-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H40N4O3.C4H4O4/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25;5-3(6)1-2-4(7)8/h7,9,20,25H,3-6,8,10-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZYDDMRXWMVOMON-UHFFFAOYSA-N
XLogP3.61
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 68923528) is but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is ZYDDMRXWMVOMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3.C4H4O4/c1-28(2)18-22-24(30-12-4-3-5-13-30)9-7-21-23(27-33-26(21)22)8-6-20-10-14-29(15-11-20)19-25-31-16-17-32-25;5-3(6)1-2-4(7)8/h7,9,20,25H,3-6,8,10-19H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 572.70 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68923528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).