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

C33H45N3O12 — CID 68920265

IUPACbis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H37N3O4.2C4H4O4/c1-27(2)15-21-23(31-17-19-3-4-19)8-6-20-22(26-32-25(20)21)7-5-18-9-11-28(12-10-18)16-24-29-13-14-30-24;2*5-3(6)1-2-4(7)8/h6,8,18-19,24H,3-5,7,9-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyZOUHXPYGKQCGEI-UHFFFAOYSA-N
MW675.73 g/mol
LogP3.12
Rot. Bonds14

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

bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 68920265) has the molecular formula C33H45N3O12 and a molecular weight of 675.73 g/mol. Its IUPAC name is bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID68920265
Molecular FormulaC33H45N3O12
Molecular Weight675.73 g/mol
Exact Mass675.30
IUPAC Namebis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H37N3O4.2C4H4O4/c1-27(2)15-21-23(31-17-19-3-4-19)8-6-20-22(26-32-25(20)21)7-5-18-9-11-28(12-10-18)16-24-29-13-14-30-24;2*5-3(6)1-2-4(7)8/h6,8,18-19,24H,3-5,7,9-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyZOUHXPYGKQCGEI-UHFFFAOYSA-N
XLogP3.12
TPSA209.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 68920265) is bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is ZOUHXPYGKQCGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4.2C4H4O4/c1-27(2)15-21-23(31-17-19-3-4-19)8-6-20-22(26-32-25(20)21)7-5-18-9-11-28(12-10-18)16-24-29-13-14-30-24;2*5-3(6)1-2-4(7)8/h6,8,18-19,24H,3-5,7,9-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 675.73 g/mol, XLogP of 3.12, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68920265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).