3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

C28H38N4O2S — CID 88857295

IUPAC3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESC=C(C)S/C(C(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C=O)CC2)C1)=C(/C)N
InChIInChI=1S/C28H38N4O2S/c1-19(2)35-26(20(3)29)27(34)31-16-21-6-4-5-7-25(21)28(17-31)10-12-30(13-11-28)24-14-22-8-9-23(15-24)32(22)18-33/h4-7,18,22-24H,1,8-17,29H2,2-3H3/b26-20-
InChIKeyMTYQQTXACHYBOT-QOMWVZHYSA-N
MW494.71 g/mol
LogP3.97
Rot. Bonds5

About 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 88857295) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

Compound Name3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
PubChem CID88857295
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESC=C(C)S/C(C(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C=O)CC2)C1)=C(/C)N
InChIInChI=1S/C28H38N4O2S/c1-19(2)35-26(20(3)29)27(34)31-16-21-6-4-5-7-25(21)28(17-31)10-12-30(13-11-28)24-14-22-8-9-23(15-24)32(22)18-33/h4-7,18,22-24H,1,8-17,29H2,2-3H3/b26-20-
InChIKeyMTYQQTXACHYBOT-QOMWVZHYSA-N
XLogP3.97
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The IUPAC name of 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (CID 88857295) is 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.
What is the SMILES notation for 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The canonical SMILES for 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is C=C(C)S/C(C(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C=O)CC2)C1)=C(/C)N.
What is the InChIKey of 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The InChIKey is MTYQQTXACHYBOT-QOMWVZHYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-19(2)35-26(20(3)29)27(34)31-16-21-6-4-5-7-25(21)28(17-31)10-12-30(13-11-28)24-14-22-8-9-23(15-24)32(22)18-33/h4-7,18,22-24H,1,8-17,29H2,2-3H3/b26-20-.
What are the key properties of 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 494.71 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 88857295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).