1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide

C27H37N5O5 — CID 110063626

IUPAC1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)CC1
InChIInChI=1S/C27H37N5O5/c28-24(34)20-8-15-32(16-9-20)23(33)18-31-14-5-11-27(19-31)10-3-4-17-37-22-7-2-1-6-21(22)25(35)29-12-13-30-26(27)36/h1-4,6-7,20H,5,8-19H2,(H2,28,34)(H,29,35)(H,30,36)/b4-3-
InChIKeyQTRHKHVEPPYASA-ARJAWSKDSA-N
MW511.62 g/mol
LogP0.68
Rot. Bonds3

About 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide

1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide (PubChem CID 110063626) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide
PubChem CID110063626
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC Name1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)CC1
InChIInChI=1S/C27H37N5O5/c28-24(34)20-8-15-32(16-9-20)23(33)18-31-14-5-11-27(19-31)10-3-4-17-37-22-7-2-1-6-21(22)25(35)29-12-13-30-26(27)36/h1-4,6-7,20H,5,8-19H2,(H2,28,34)(H,29,35)(H,30,36)/b4-3-
InChIKeyQTRHKHVEPPYASA-ARJAWSKDSA-N
XLogP0.68
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide (CID 110063626) is 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)CC1.
What is the InChIKey of 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is QTRHKHVEPPYASA-ARJAWSKDSA-N. The full InChI is InChI=1S/C27H37N5O5/c28-24(34)20-8-15-32(16-9-20)23(33)18-31-14-5-11-27(19-31)10-3-4-17-37-22-7-2-1-6-21(22)25(35)29-12-13-30-26(27)36/h1-4,6-7,20H,5,8-19H2,(H2,28,34)(H,29,35)(H,30,36)/b4-3-.
What are the key properties of 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide?
1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 110063626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).