(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide

C20H35N3O3 — CID 143664822

IUPAC(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide
SMILES[H]/N=C/C(C(=O)N[C@@H]1C(C)CC2(O)CC(C)CC1C2)=C(\NC)OCC(C)C
InChIInChI=1S/C20H35N3O3/c1-12(2)11-26-19(22-5)16(10-21)18(24)23-17-14(4)8-20(25)7-13(3)6-15(17)9-20/h10,12-15,17,21-22,25H,6-9,11H2,1-5H3,(H,23,24)/b19-16-,21-10+/t13?,14?,15?,17-,20?/m1/s1
InChIKeyRTCDDXKGMLXGSN-IYRZWYGGSA-N
MW365.52 g/mol
LogP2.43
Rot. Bonds7

About (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide

(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide (PubChem CID 143664822) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide
PubChem CID143664822
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide
SMILES[H]/N=C/C(C(=O)N[C@@H]1C(C)CC2(O)CC(C)CC1C2)=C(\NC)OCC(C)C
InChIInChI=1S/C20H35N3O3/c1-12(2)11-26-19(22-5)16(10-21)18(24)23-17-14(4)8-20(25)7-13(3)6-15(17)9-20/h10,12-15,17,21-22,25H,6-9,11H2,1-5H3,(H,23,24)/b19-16-,21-10+/t13?,14?,15?,17-,20?/m1/s1
InChIKeyRTCDDXKGMLXGSN-IYRZWYGGSA-N
XLogP2.43
TPSA94.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide?
The IUPAC name of (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide (CID 143664822) is (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide is [H]/N=C/C(C(=O)N[C@@H]1C(C)CC2(O)CC(C)CC1C2)=C(\NC)OCC(C)C.
What is the InChIKey of (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide?
The InChIKey is RTCDDXKGMLXGSN-IYRZWYGGSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-12(2)11-26-19(22-5)16(10-21)18(24)23-17-14(4)8-20(25)7-13(3)6-15(17)9-20/h10,12-15,17,21-22,25H,6-9,11H2,1-5H3,(H,23,24)/b19-16-,21-10+/t13?,14?,15?,17-,20?/m1/s1.
What are the key properties of (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide?
(Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide has a molecular weight of 365.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R)-5-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enamide is sourced from PubChem (CID 143664822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).