(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine

C26H35N5O — CID 118263913

IUPAC(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine
SMILES[H]/N=C(C)\C=C/C(=N\[H])c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@@H](OC)C1
InChIInChI=1S/C26H35N5O/c1-18(27)12-13-22(28)21-16-19-8-6-7-11-23(19)30-26(21)31-15-14-24(25(17-31)32-2)29-20-9-4-3-5-10-20/h6-8,11-13,16,20,24-25,27-29H,3-5,9-10,14-15,17H2,1-2H3/b13-12-,27-18-,28-22+/t24-,25+/m1/s1
InChIKeyJBCDDISLVLIRMV-LIXWAIMASA-N
MW433.60 g/mol
LogP4.71
Rot. Bonds7

About (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine

(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine (PubChem CID 118263913) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine
PubChem CID118263913
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine
SMILES[H]/N=C(C)\C=C/C(=N\[H])c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@@H](OC)C1
InChIInChI=1S/C26H35N5O/c1-18(27)12-13-22(28)21-16-19-8-6-7-11-23(19)30-26(21)31-15-14-24(25(17-31)32-2)29-20-9-4-3-5-10-20/h6-8,11-13,16,20,24-25,27-29H,3-5,9-10,14-15,17H2,1-2H3/b13-12-,27-18-,28-22+/t24-,25+/m1/s1
InChIKeyJBCDDISLVLIRMV-LIXWAIMASA-N
XLogP4.71
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine?
The IUPAC name of (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine (CID 118263913) is (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine.
What is the SMILES notation for (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine?
The canonical SMILES for (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine is [H]/N=C(C)\C=C/C(=N\[H])c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@@H](OC)C1.
What is the InChIKey of (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine?
The InChIKey is JBCDDISLVLIRMV-LIXWAIMASA-N. The full InChI is InChI=1S/C26H35N5O/c1-18(27)12-13-22(28)21-16-19-8-6-7-11-23(19)30-26(21)31-15-14-24(25(17-31)32-2)29-20-9-4-3-5-10-20/h6-8,11-13,16,20,24-25,27-29H,3-5,9-10,14-15,17H2,1-2H3/b13-12-,27-18-,28-22+/t24-,25+/m1/s1.
What are the key properties of (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine?
(3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine has a molecular weight of 433.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclohexyl-1-[3-[(Z)-4-iminopent-2-enimidoyl]quinolin-2-yl]-3-methoxypiperidin-4-amine is sourced from PubChem (CID 118263913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).