N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide

C31H45N5O3 — CID 88890435

IUPACN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C31H45N5O3/c1-22(23(2)35-17-13-31(14-18-35)12-8-24-6-4-5-7-26(24)31)29(33-21-32)30(37)36-15-9-25(10-16-36)34-27-11-19-39-20-28(27)38-3/h4-7,21,25,27-28,34H,2,8-20H2,1,3H3,(H2,32,33)/b29-22-
InChIKeyROUCFKXATAKUSQ-IADYIPOJSA-N
MW535.73 g/mol
LogP3.13
Rot. Bonds7

About N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890435) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide
PubChem CID88890435
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C31H45N5O3/c1-22(23(2)35-17-13-31(14-18-35)12-8-24-6-4-5-7-26(24)31)29(33-21-32)30(37)36-15-9-25(10-16-36)34-27-11-19-39-20-28(27)38-3/h4-7,21,25,27-28,34H,2,8-20H2,1,3H3,(H2,32,33)/b29-22-
InChIKeyROUCFKXATAKUSQ-IADYIPOJSA-N
XLogP3.13
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide (CID 88890435) is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCC2(CCc3ccccc32)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is ROUCFKXATAKUSQ-IADYIPOJSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-22(23(2)35-17-13-31(14-18-35)12-8-24-6-4-5-7-26(24)31)29(33-21-32)30(37)36-15-9-25(10-16-36)34-27-11-19-39-20-28(27)38-3/h4-7,21,25,27-28,34H,2,8-20H2,1,3H3,(H2,32,33)/b29-22-.
What are the key properties of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 535.73 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).