5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate

C31H27NO4 — CID 58802920

IUPAC5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN1C(=O)C2=CCC3c4c(ccc(c42)C1=O)-c1cccc2cccc3c12
InChIInChI=1S/C31H27NO4/c1-18(2)31(35)36-17-5-3-4-16-32-29(33)24-14-12-22-20-10-6-8-19-9-7-11-21(26(19)20)23-13-15-25(30(32)34)28(24)27(22)23/h6-12,14-15,23H,1,3-5,13,16-17H2,2H3
InChIKeyWNURRBAHDLZDKH-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.01
Rot. Bonds7

About 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate

5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate (PubChem CID 58802920) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate
PubChem CID58802920
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN1C(=O)C2=CCC3c4c(ccc(c42)C1=O)-c1cccc2cccc3c12
InChIInChI=1S/C31H27NO4/c1-18(2)31(35)36-17-5-3-4-16-32-29(33)24-14-12-22-20-10-6-8-19-9-7-11-21(26(19)20)23-13-15-25(30(32)34)28(24)27(22)23/h6-12,14-15,23H,1,3-5,13,16-17H2,2H3
InChIKeyWNURRBAHDLZDKH-UHFFFAOYSA-N
XLogP6.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate (CID 58802920) is 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCN1C(=O)C2=CCC3c4c(ccc(c42)C1=O)-c1cccc2cccc3c12.
What is the InChIKey of 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate?
The InChIKey is WNURRBAHDLZDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-18(2)31(35)36-17-5-3-4-16-32-29(33)24-14-12-22-20-10-6-8-19-9-7-11-21(26(19)20)23-13-15-25(30(32)34)28(24)27(22)23/h6-12,14-15,23H,1,3-5,13,16-17H2,2H3.
What are the key properties of 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate?
5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate has a molecular weight of 477.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,13,18(22),19-nonaen-16-yl)pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 58802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).