(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine

C23H37N3 — CID 170083440

IUPAC(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C([C@H]2CC[C@H](C)CN2)C=C\C1=C\[C@H](C)[C@H]1CCN(C)C(C)(C)C1
InChIInChI=1S/C23H37N3/c1-16-6-9-22(25-15-16)19-8-7-18(21(24)13-19)12-17(2)20-10-11-26(5)23(3,4)14-20/h7-8,12-13,16-17,20,22,24-25H,6,9-11,14-15H2,1-5H3/b18-12-,24-21+/t16-,17-,20-,22+/m0/s1
InChIKeyKHKLHZZFNPWJAK-VNLFTOMOSA-N
MW355.57 g/mol
LogP4.57
Rot. Bonds3

About (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine

(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine (PubChem CID 170083440) has the molecular formula C23H37N3 and a molecular weight of 355.57 g/mol. Its IUPAC name is (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine
PubChem CID170083440
Molecular FormulaC23H37N3
Molecular Weight355.57 g/mol
Exact Mass355.30
IUPAC Name(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=C([C@H]2CC[C@H](C)CN2)C=C\C1=C\[C@H](C)[C@H]1CCN(C)C(C)(C)C1
InChIInChI=1S/C23H37N3/c1-16-6-9-22(25-15-16)19-8-7-18(21(24)13-19)12-17(2)20-10-11-26(5)23(3,4)14-20/h7-8,12-13,16-17,20,22,24-25H,6,9-11,14-15H2,1-5H3/b18-12-,24-21+/t16-,17-,20-,22+/m0/s1
InChIKeyKHKLHZZFNPWJAK-VNLFTOMOSA-N
XLogP4.57
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine (CID 170083440) is (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=C([C@H]2CC[C@H](C)CN2)C=C\C1=C\[C@H](C)[C@H]1CCN(C)C(C)(C)C1.
What is the InChIKey of (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine?
The InChIKey is KHKLHZZFNPWJAK-VNLFTOMOSA-N. The full InChI is InChI=1S/C23H37N3/c1-16-6-9-22(25-15-16)19-8-7-18(21(24)13-19)12-17(2)20-10-11-26(5)23(3,4)14-20/h7-8,12-13,16-17,20,22,24-25H,6,9-11,14-15H2,1-5H3/b18-12-,24-21+/t16-,17-,20-,22+/m0/s1.
What are the key properties of (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine?
(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine has a molecular weight of 355.57 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 170083440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).