N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide

C29H36N4O4 — CID 133068507

IUPACN-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)cn1
InChIInChI=1S/C29H36N4O4/c1-21(34)31-26-12-11-23(19-30-26)27(35)32-17-14-29(15-18-32)13-5-4-8-22-7-2-3-10-25(22)37-20-24-9-6-16-33(24)28(29)36/h2-3,7,10-12,19,24H,4-6,8-9,13-18,20H2,1H3,(H,30,31,34)/t24-/m0/s1
InChIKeyDQNGEZJDNHLZSX-DEOSSOPVSA-N
MW504.63 g/mol
LogP4.06
Rot. Bonds2

About N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide

N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide (PubChem CID 133068507) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide
PubChem CID133068507
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)cn1
InChIInChI=1S/C29H36N4O4/c1-21(34)31-26-12-11-23(19-30-26)27(35)32-17-14-29(15-18-32)13-5-4-8-22-7-2-3-10-25(22)37-20-24-9-6-16-33(24)28(29)36/h2-3,7,10-12,19,24H,4-6,8-9,13-18,20H2,1H3,(H,30,31,34)/t24-/m0/s1
InChIKeyDQNGEZJDNHLZSX-DEOSSOPVSA-N
XLogP4.06
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide (CID 133068507) is N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)cn1.
What is the InChIKey of N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide?
The InChIKey is DQNGEZJDNHLZSX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21(34)31-26-12-11-23(19-30-26)27(35)32-17-14-29(15-18-32)13-5-4-8-22-7-2-3-10-25(22)37-20-24-9-6-16-33(24)28(29)36/h2-3,7,10-12,19,24H,4-6,8-9,13-18,20H2,1H3,(H,30,31,34)/t24-/m0/s1.
What are the key properties of N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide?
N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide has a molecular weight of 504.63 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 133068507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).